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PUBCHEM-ZINC06030347

 MMsINC code: MMs03502840
Type: Neutral
Formula: C17H16O2
SMILES:   OC(=O)C(C)c1cc2CCc3c(-c2cc1)cccc3
InChI:   InChI=1/C17H16O2/c1-11(17(18)19)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-5,8-11H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -4.8897  SlogP: 3.64024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653851  Sterimol/B1: 2.25169  Sterimol/B2: 4.48805  Sterimol/B3: 4.50527
  Sterimol/B4: 4.87504  Sterimol/L: 14.7444 
 
 Surface and Volume Properties
  Accessible surface: 477.165  Positive charged surface: 281.12  Negative charged surface: 186.344  Volume: 254.625
  Hydrophobic surface: 370.868  Hydrophilic surface: 106.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03502841
PUBCHEM-ZINC06030347