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PUBCHEM-ZINC02035359

 MMsINC code: MMs02861015
Type: Neutral
Formula: C17H20O3
SMILES:   Oc1cc2c(cc(cc2)C(C(C(O)=O)(C)C)CC)cc1
InChI:   InChI=1/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -4.24758  SlogP: 4.1498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191485  Sterimol/B1: 2.41844  Sterimol/B2: 3.26534  Sterimol/B3: 4.93734
  Sterimol/B4: 8.2375  Sterimol/L: 13.7197 
 
 Surface and Volume Properties
  Accessible surface: 486.722  Positive charged surface: 306.471  Negative charged surface: 171.092  Volume: 271.5
  Hydrophobic surface: 313.774  Hydrophilic surface: 172.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02861016
PUBCHEM-ZINC02035359