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NCID-ZINC01578270

 MMsINC code: MMs02236357
Type: Neutral
Formula: C14H18O3
SMILES:   O(Cc1ccccc1)C(C(C=C)C)(C(O)=O)C
InChI:   InChI=1/C14H18O3/c1-4-11(2)14(3,13(15)16)17-10-12-8-6-5-7-9-12/h4-9,11H,1,10H2,2-3H3,(H,15,16)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.7175  SlogP: 3.135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13351  Sterimol/B1: 2.11201  Sterimol/B2: 2.30524  Sterimol/B3: 4.9977
  Sterimol/B4: 6.47911  Sterimol/L: 14.3685 
 
 Surface and Volume Properties
  Accessible surface: 470.003  Positive charged surface: 275.618  Negative charged surface: 194.386  Volume: 241.75
  Hydrophobic surface: 331.48  Hydrophilic surface: 138.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02236358
NCID-ZINC01578270