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NCID-ZINC04769258

 MMsINC code: MMs02401998
Type: Neutral
Formula: C14H14O2
SMILES:   OC(=O)C1C2CC(C=C2)C1c1ccccc1
InChI:   InChI=1/C14H14O2/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,15,16)/t10-,11+,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.264 g/mol  logS: -2.19192  SlogP: 2.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261402  Sterimol/B1: 3.44373  Sterimol/B2: 4.16639  Sterimol/B3: 4.30709
  Sterimol/B4: 4.39727  Sterimol/L: 11.9156 
 
 Surface and Volume Properties
  Accessible surface: 412.834  Positive charged surface: 253.906  Negative charged surface: 158.927  Volume: 212.375
  Hydrophobic surface: 300.567  Hydrophilic surface: 112.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02401999
NCID-ZINC04769258