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ASINEX-ZINC00301797

 MMsINC code: MMs00114015
Type: Neutral
Formula: C14H21NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC1CCCCC1
InChI:   InChI=1/C14H21NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,10-12H,1-3,6-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -1.16155  SlogP: 2.1023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117436  Sterimol/B1: 3.57887  Sterimol/B2: 3.65356  Sterimol/B3: 4.24042
  Sterimol/B4: 5.56074  Sterimol/L: 12.4889 
 
 Surface and Volume Properties
  Accessible surface: 468.382  Positive charged surface: 351.507  Negative charged surface: 116.875  Volume: 249.5
  Hydrophobic surface: 351.199  Hydrophilic surface: 117.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00114016
ASINEX-ZINC00301797