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PUBCHEM-ZINC02009323

 MMsINC code: MMs02848205
Type: Neutral
Formula: C14H21NO3
SMILES:   O(CC)c1ccc(cc1)C(OCCNC(C)C)=O
InChI:   InChI=1/C14H21NO3/c1-4-17-13-7-5-12(6-8-13)14(16)18-10-9-15-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.56556  SlogP: 2.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025671  Sterimol/B1: 2.99839  Sterimol/B2: 3.13362  Sterimol/B3: 3.1348
  Sterimol/B4: 6.7713  Sterimol/L: 16.961 
 
 Surface and Volume Properties
  Accessible surface: 540.538  Positive charged surface: 377.437  Negative charged surface: 163.1  Volume: 264.25
  Hydrophobic surface: 423.807  Hydrophilic surface: 116.731
 
 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


MMs02848206
PUBCHEM-ZINC02009323