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NCID-ZINC01666563

 MMsINC code: MMs02302759
Type: Neutral
Formula: C14H14O2
SMILES:   OC(=O)CCCc1c2c(ccc1)cccc2
InChI:   InChI=1/C14H14O2/c15-14(16)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H,4,8,10H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.264 g/mol  logS: -3.69077  SlogP: 3.24707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788015  Sterimol/B1: 2.81351  Sterimol/B2: 3.38892  Sterimol/B3: 3.45327
  Sterimol/B4: 7.1645  Sterimol/L: 13.3443 
 
 Surface and Volume Properties
  Accessible surface: 439.153  Positive charged surface: 247.01  Negative charged surface: 182.204  Volume: 217
  Hydrophobic surface: 340.418  Hydrophilic surface: 98.735
 
 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


MMs02302760
NCID-ZINC01666563