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NCID-ZINC01729338

 MMsINC code: MMs02352434
Type: Neutral
Formula: C18H20O3
SMILES:   O(C)c1cc2c(c3CC(CC(O)=O)C(c3cc2)CC)cc1
InChI:   InChI=1/C18H20O3/c1-3-14-12(10-18(19)20)9-17-15-7-5-13(21-2)8-11(15)4-6-16(14)17/h4-8,12,14H,3,9-10H2,1-2H3,(H,19,20)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -5.14347  SlogP: 3.98897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491355  Sterimol/B1: 2.04279  Sterimol/B2: 2.41415  Sterimol/B3: 4.10826
  Sterimol/B4: 8.46903  Sterimol/L: 15.1595 
 
 Surface and Volume Properties
  Accessible surface: 517.884  Positive charged surface: 344.801  Negative charged surface: 161.642  Volume: 282.5
  Hydrophobic surface: 396.395  Hydrophilic surface: 121.489
 
 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


MMs02352435
NCID-ZINC01729338