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AURORAFEINCHEMIE-ZINC04073536

 MMsINC code: MMs00466436
Type: Ionized
Formula: C23H32NO2+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](Cc2ccccc2)C)C1=O
InChI:   InChI=1/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,18-21H,1,7-8,11-15H2,2-3H3/p+1/t18-,19-,20+,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -5.02954  SlogP: 3.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688715  Sterimol/B1: 2.39386  Sterimol/B2: 2.65957  Sterimol/B3: 4.90473
  Sterimol/B4: 5.72385  Sterimol/L: 18.5421 
 
 Surface and Volume Properties
  Accessible surface: 622.203  Positive charged surface: 449.963  Negative charged surface: 172.24  Volume: 377
  Hydrophobic surface: 514.09  Hydrophilic surface: 108.113
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00466435
AURORAFEINCHEMIE-ZINC04073536