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PUBCHEM-ZINC06159709

 MMsINC code: MMs03570811
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C)c1ccccc1CNC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C15H22N2O4/c1-10(2)8-12(14(18)19)17-15(20)16-9-11-6-4-5-7-13(11)21-3/h4-7,10,12H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.97787  SlogP: 2.2601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0831301  Sterimol/B1: 2.89363  Sterimol/B2: 3.53516  Sterimol/B3: 4.92165
  Sterimol/B4: 6.89326  Sterimol/L: 15.0946 
 
 Surface and Volume Properties
  Accessible surface: 577.198  Positive charged surface: 393.047  Negative charged surface: 184.151  Volume: 290
  Hydrophobic surface: 386.517  Hydrophilic surface: 190.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03570812
PUBCHEM-ZINC06159709