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PUBCHEM-ZINC05185230

 MMsINC code: MMs03221429
Type: Neutral
Formula: C7H13NO2
SMILES:   O1N2C(CC1CO)CCC2
InChI:   InChI=1/C7H13NO2/c9-5-7-4-6-2-1-3-8(6)10-7/h6-7,9H,1-5H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.2065  SlogP: 0.147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162482  Sterimol/B1: 2.58455  Sterimol/B2: 3.30754  Sterimol/B3: 3.57016
  Sterimol/B4: 3.83736  Sterimol/L: 10.5206 
 
 Surface and Volume Properties
  Accessible surface: 332.263  Positive charged surface: 269.624  Negative charged surface: 62.64  Volume: 144.375
  Hydrophobic surface: 268.831  Hydrophilic surface: 63.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.