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PUBCHEM-ZINC00477596

 MMsINC code: MMs02688585
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NCCC(C)C
InChI:   InChI=1/C14H21NO3/c1-10(2)5-6-15-14(16)11-7-12(17-3)9-13(8-11)18-4/h7-10H,5-6H2,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -3.19119  SlogP: 2.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235174  Sterimol/B1: 2.37339  Sterimol/B2: 3.70171  Sterimol/B3: 4.15218
  Sterimol/B4: 5.37605  Sterimol/L: 16.5435 
 
 Surface and Volume Properties
  Accessible surface: 520.142  Positive charged surface: 394.09  Negative charged surface: 126.052  Volume: 260.625
  Hydrophobic surface: 415.339  Hydrophilic surface: 104.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.