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AURORAFEINCHEMIE-ZINC04043835

 MMsINC code: MMs00464252
Type: Ionized
Formula: C24H34NO3+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]CCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C24H33NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h6-9,19-22,25H,1,4-5,10-15H2,2-3H3/p+1/t19-,20-,21-,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -5.01044  SlogP: 3.11527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467764  Sterimol/B1: 2.46294  Sterimol/B2: 2.63867  Sterimol/B3: 5.05985
  Sterimol/B4: 6.30943  Sterimol/L: 21.5324 
 
 Surface and Volume Properties
  Accessible surface: 690.989  Positive charged surface: 509.257  Negative charged surface: 181.733  Volume: 403
  Hydrophobic surface: 570.831  Hydrophilic surface: 120.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00464251
AURORAFEINCHEMIE-ZINC04043835