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NCID-ZINC05385324

 MMsINC code: MMs02457294
Type: Neutral
Formula: C13H14O3
SMILES:   O=C1CC(Cc2c1cccc2)CCC(O)=O
InChI:   InChI=1/C13H14O3/c14-12-8-9(5-6-13(15)16)7-10-3-1-2-4-11(10)12/h1-4,9H,5-8H2,(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -2.22489  SlogP: 2.29647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389919  Sterimol/B1: 2.77085  Sterimol/B2: 3.02687  Sterimol/B3: 3.34504
  Sterimol/B4: 5.65644  Sterimol/L: 14.6188 
 
 Surface and Volume Properties
  Accessible surface: 427.452  Positive charged surface: 252.626  Negative charged surface: 174.826  Volume: 210.625
  Hydrophobic surface: 288.403  Hydrophilic surface: 139.049
 
 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


MMs02457295
NCID-ZINC05385324