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PUBCHEM-ZINC04531105

 MMsINC code: MMs03129841
Type: Neutral
Formula: C9H18NO4+
SMILES:   O1C2C(OCC2O)C([N+](C)(C)C)C1O
InChI:   InChI=1/C9H18NO4/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8/h5-9,11-12H,4H2,1-3H3/q+1/t5-,6+,7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: 0.58334  SlogP: -1.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211796  Sterimol/B1: 2.0544  Sterimol/B2: 2.55494  Sterimol/B3: 4.05981
  Sterimol/B4: 6.71223  Sterimol/L: 10.5692 
 
 Surface and Volume Properties
  Accessible surface: 384.864  Positive charged surface: 334.957  Negative charged surface: 49.9069  Volume: 192.625
  Hydrophobic surface: 215.608  Hydrophilic surface: 169.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.