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CHEMDIV-ZINC00427004

 MMsINC code: MMs00851958
Type: Neutral
Formula: C16H22N2O3
SMILES:   o1cccc1CN1C(CCC1=O)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C16H22N2O3/c1-16(15(20)17-12-5-2-3-6-12)9-8-14(19)18(16)11-13-7-4-10-21-13/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3,(H,17,20)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.86482  SlogP: 2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178749  Sterimol/B1: 2.19924  Sterimol/B2: 3.63492  Sterimol/B3: 5.52243
  Sterimol/B4: 6.19778  Sterimol/L: 14.4928 
 
 Surface and Volume Properties
  Accessible surface: 515.407  Positive charged surface: 325.065  Negative charged surface: 190.342  Volume: 289
  Hydrophobic surface: 441.348  Hydrophilic surface: 74.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.