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PUBCHEM-ZINC01258533

 MMsINC code: MMs02792095
Type: Neutral
Formula: C17H18O2
SMILES:   OC(=O)Cc1cc(ccc1)-c1cc(ccc1)CCC
InChI:   InChI=1/C17H18O2/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17(18)19/h3-4,6-11H,2,5,12H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -5.34649  SlogP: 3.93314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532164  Sterimol/B1: 2.87473  Sterimol/B2: 3.43702  Sterimol/B3: 4.05197
  Sterimol/B4: 6.18097  Sterimol/L: 16.1572 
 
 Surface and Volume Properties
  Accessible surface: 514.099  Positive charged surface: 305.645  Negative charged surface: 198.097  Volume: 265.25
  Hydrophobic surface: 397.07  Hydrophilic surface: 117.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02792096
PUBCHEM-ZINC01258533