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PUBCHEM-ZINC00514400

 MMsINC code: MMs02697694
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C(C(=O)NC(CC)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C14H21NO3/c1-5-10(2)15-14(16)11(3)18-13-8-6-12(17-4)7-9-13/h6-11H,5H2,1-4H3,(H,15,16)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.84161  SlogP: 2.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06911  Sterimol/B1: 2.2617  Sterimol/B2: 3.08233  Sterimol/B3: 4.09498
  Sterimol/B4: 6.17965  Sterimol/L: 16.6811 
 
 Surface and Volume Properties
  Accessible surface: 521.615  Positive charged surface: 361.726  Negative charged surface: 159.889  Volume: 262.375
  Hydrophobic surface: 412.916  Hydrophilic surface: 108.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.