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CHEMBRIDGE-ZINC00375410

 MMsINC code: MMs00611063
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)NCc1ncccc1
InChI:   InChI=1/C14H18N2O3/c17-13(16-9-10-5-3-4-8-15-10)11-6-1-2-7-12(11)14(18)19/h3-5,8,11-12H,1-2,6-7,9H2,(H,16,17)(H,18,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.51741  SlogP: 1.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897247  Sterimol/B1: 2.98602  Sterimol/B2: 3.62719  Sterimol/B3: 3.95555
  Sterimol/B4: 5.72934  Sterimol/L: 14.1725 
 
 Surface and Volume Properties
  Accessible surface: 491.321  Positive charged surface: 343.416  Negative charged surface: 147.906  Volume: 250.125
  Hydrophobic surface: 368.809  Hydrophilic surface: 122.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00611064
CHEMBRIDGE-ZINC00375410