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CHEMBRIDGE-ZINC05019020

 MMsINC code: MMs00827591
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(=O)C1N(C1)C(CC)C(OCC)=O)CCCC
InChI:   InChI=1/C13H23NO4/c1-4-7-8-18-13(16)11-9-14(11)10(5-2)12(15)17-6-3/h10-11H,4-9H2,1-3H3/t10-,11-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -2.354  SlogP: 1.3556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0816394  Sterimol/B1: 3.25607  Sterimol/B2: 3.47564  Sterimol/B3: 3.79372
  Sterimol/B4: 6.13345  Sterimol/L: 14.3777 
 
 Surface and Volume Properties
  Accessible surface: 501.713  Positive charged surface: 359.805  Negative charged surface: 141.908  Volume: 265.625
  Hydrophobic surface: 378.586  Hydrophilic surface: 123.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.