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NCID-ZINC01633897

 MMsINC code: MMs02277994
Type: Neutral
Formula: C15H20O4
SMILES:   O(C)c1ccc(cc1)\C=C\C(OCCC(OC)C)=O
InChI:   InChI=1/C15H20O4/c1-12(17-2)10-11-19-15(16)9-6-13-4-7-14(18-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.99443  SlogP: 2.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128188  Sterimol/B1: 2.1018  Sterimol/B2: 2.41876  Sterimol/B3: 3.30969
  Sterimol/B4: 6.19129  Sterimol/L: 18.9974 
 
 Surface and Volume Properties
  Accessible surface: 554.924  Positive charged surface: 390.446  Negative charged surface: 164.478  Volume: 271.625
  Hydrophobic surface: 473.097  Hydrophilic surface: 81.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.