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PUBCHEM-ZINC02043982

 MMsINC code: MMs02864221
Type: Neutral
Formula: C17H18O3
SMILES:   OC(=O)C(CCCC(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C17H18O3/c1-12(17(19)20)5-4-8-16(18)15-10-9-13-6-2-3-7-14(13)11-15/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -3.93266  SlogP: 3.9135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180355  Sterimol/B1: 2.40487  Sterimol/B2: 2.87457  Sterimol/B3: 3.60238
  Sterimol/B4: 5.36812  Sterimol/L: 18.2135 
 
 Surface and Volume Properties
  Accessible surface: 531.627  Positive charged surface: 311.677  Negative charged surface: 209.12  Volume: 270.625
  Hydrophobic surface: 388.021  Hydrophilic surface: 143.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02864222
PUBCHEM-ZINC02043982