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PUBCHEM-ZINC06604358

 MMsINC code: MMs03817629
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)C(NCC=C)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C15H20N2O3/c1-3-9-16-13(15(19)20)10-14(18)17-12-7-5-11(4-2)6-8-12/h3,5-8,13,16H,1,4,9-10H2,2H3,(H,17,18)(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.71704  SlogP: 1.80637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592457  Sterimol/B1: 2.46642  Sterimol/B2: 4.61601  Sterimol/B3: 5.08464
  Sterimol/B4: 5.12395  Sterimol/L: 16.4684 
 
 Surface and Volume Properties
  Accessible surface: 559.296  Positive charged surface: 355.937  Negative charged surface: 203.36  Volume: 278.125
  Hydrophobic surface: 350.225  Hydrophilic surface: 209.071
 
 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: no related molecules available.