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PUBCHEM-ZINC05113182

 MMsINC code: MMs03201533
Type: Neutral
Formula: C7H16N2O3
SMILES:   OC(=O)C(NCO)CCCCN
InChI:   InChI=1/C7H16N2O3/c8-4-2-1-3-6(7(11)12)9-5-10/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.24567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.216 g/mol  logS: 0.84705  SlogP: -0.892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649198  Sterimol/B1: 2.58338  Sterimol/B2: 3.06057  Sterimol/B3: 4.11583
  Sterimol/B4: 4.6641  Sterimol/L: 12.8342 
 
 Surface and Volume Properties
  Accessible surface: 397.246  Positive charged surface: 320.857  Negative charged surface: 76.3896  Volume: 174.125
  Hydrophobic surface: 175.11  Hydrophilic surface: 222.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.