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NCID-ZINC01605492

 MMsINC code: MMs02257693
Type: Neutral
Formula: C13H18O3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1CC)CC
InChI:   InChI=1/C13H18O3/c1-4-10-6-7-12(11(5-2)8-10)16-9(3)13(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.42314  SlogP: 2.66324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111083  Sterimol/B1: 2.43797  Sterimol/B2: 2.82501  Sterimol/B3: 4.15354
  Sterimol/B4: 6.81457  Sterimol/L: 13.8609 
 
 Surface and Volume Properties
  Accessible surface: 463.413  Positive charged surface: 302.24  Negative charged surface: 161.173  Volume: 229
  Hydrophobic surface: 306.007  Hydrophilic surface: 157.406
 
 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


MMs02257694
NCID-ZINC01605492