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NCID-ZINC01590782

 MMsINC code: MMs02245635
Type: Neutral
Formula: C15H22N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)C(CC)C)C(O)=O
InChI:   InChI=1/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.1637  SlogP: 0.87747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150027  Sterimol/B1: 2.85897  Sterimol/B2: 4.0845  Sterimol/B3: 4.95627
  Sterimol/B4: 7.3532  Sterimol/L: 11.8432 
 
 Surface and Volume Properties
  Accessible surface: 520.744  Positive charged surface: 329.282  Negative charged surface: 191.462  Volume: 286.625
  Hydrophobic surface: 274.61  Hydrophilic surface: 246.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.