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AURORAFEINCHEMIE-ZINC04023272

 MMsINC code: MMs00460806
Type: Ionized
Formula: C29H36NO2+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](Cc2ccccc2)Cc2ccccc2)C1=O
InChI:   InChI=1/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/p+1/t24-,25-,26-,27-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.612 g/mol  logS: -6.79744  SlogP: 5.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139513  Sterimol/B1: 2.15721  Sterimol/B2: 5.9853  Sterimol/B3: 6.33896
  Sterimol/B4: 6.71475  Sterimol/L: 16.4584 
 
 Surface and Volume Properties
  Accessible surface: 716.201  Positive charged surface: 483.333  Negative charged surface: 232.868  Volume: 458.5
  Hydrophobic surface: 640.562  Hydrophilic surface: 75.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00460805
AURORAFEINCHEMIE-ZINC04023272