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CHEMDIV-ZINC00251295

 MMsINC code: MMs00846356
Type: Neutral
Formula: C18H22O3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)c1cc(ccc1C)C)C
InChI:   InChI=1/C18H22O3/c1-10-5-6-11(2)14(7-10)17(19)15-8-12(3)13(4)9-16(15)18(20)21/h5-7,15-16H,8-9H2,1-4H3,(H,20,21)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -3.22573  SlogP: 3.93334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212532  Sterimol/B1: 3.06922  Sterimol/B2: 3.276  Sterimol/B3: 5.66576
  Sterimol/B4: 6.32153  Sterimol/L: 13.6962 
 
 Surface and Volume Properties
  Accessible surface: 515.52  Positive charged surface: 343.487  Negative charged surface: 172.033  Volume: 289.5
  Hydrophobic surface: 437.07  Hydrophilic surface: 78.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00846357
CHEMDIV-ZINC00251295