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NCID-ZINC01573383

 MMsINC code: MMs02232854
Type: Neutral
Formula: C14H14O3
SMILES:   O(C)c1cc2cc(ccc2cc1)CCC(O)=O
InChI:   InChI=1/C14H14O3/c1-17-13-6-5-11-4-2-10(3-7-14(15)16)8-12(11)9-13/h2,4-6,8-9H,3,7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.263 g/mol  logS: -3.22593  SlogP: 2.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347731  Sterimol/B1: 2.47562  Sterimol/B2: 2.87455  Sterimol/B3: 3.13195
  Sterimol/B4: 5.83177  Sterimol/L: 15.6817 
 
 Surface and Volume Properties
  Accessible surface: 460.429  Positive charged surface: 286.974  Negative charged surface: 161.527  Volume: 226.125
  Hydrophobic surface: 352.44  Hydrophilic surface: 107.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02232855
NCID-ZINC01573383