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PUBCHEM-ZINC05274046

 MMsINC code: MMs03229265
Type: Neutral
Formula: C15H22N2O4
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.47715  SlogP: 0.87747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095142  Sterimol/B1: 2.11527  Sterimol/B2: 3.87833  Sterimol/B3: 5.26483
  Sterimol/B4: 5.77095  Sterimol/L: 15.0294 
 
 Surface and Volume Properties
  Accessible surface: 554.495  Positive charged surface: 345.94  Negative charged surface: 208.555  Volume: 286.375
  Hydrophobic surface: 296.883  Hydrophilic surface: 257.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.