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IFLAB-ZINC04280116

 MMsINC code: MMs02035995
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)C(NCC=C)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C15H20N2O3/c1-4-7-16-13(15(19)20)9-14(18)17-12-6-5-10(2)8-11(12)3/h4-6,8,13,16H,1,7,9H2,2-3H3,(H,17,18)(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.36229  SlogP: 1.86084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916783  Sterimol/B1: 2.94357  Sterimol/B2: 4.22987  Sterimol/B3: 4.29583
  Sterimol/B4: 6.21761  Sterimol/L: 14.6144 
 
 Surface and Volume Properties
  Accessible surface: 558.098  Positive charged surface: 351.439  Negative charged surface: 206.658  Volume: 276.125
  Hydrophobic surface: 379.216  Hydrophilic surface: 178.882
 
 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.