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IBS-ZINC00490391

 MMsINC code: MMs01738166
Type: Neutral
Formula: C21H29NO3
SMILES:   O1CCC(CC1(C)C)C(C(C)C)CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C21H29NO3/c1-14(2)16(15-10-12-25-21(3,4)13-15)9-11-22-19(23)17-7-5-6-8-18(17)20(22)24/h5-8,14-16H,9-13H2,1-4H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -5.3097  SlogP: 4.1501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107817  Sterimol/B1: 2.26986  Sterimol/B2: 3.44229  Sterimol/B3: 5.38692
  Sterimol/B4: 8.06021  Sterimol/L: 16.2372 
 
 Surface and Volume Properties
  Accessible surface: 600.406  Positive charged surface: 391.314  Negative charged surface: 209.093  Volume: 348.5
  Hydrophobic surface: 449.866  Hydrophilic surface: 150.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.