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PUBCHEM-ZINC05923082

 MMsINC code: MMs03444892
Type: Neutral
Formula: C9H21NO3
SMILES:   OC(CN(C(O)CC)CC(O)C)C
InChI:   InChI=1/C9H21NO3/c1-4-9(13)10(5-7(2)11)6-8(3)12/h7-9,11-13H,4-6H2,1-3H3/t7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.271 g/mol  logS: 0.05506  SlogP: -0.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19465  Sterimol/B1: 2.05318  Sterimol/B2: 2.57553  Sterimol/B3: 4.09201
  Sterimol/B4: 7.43908  Sterimol/L: 11.7221 
 
 Surface and Volume Properties
  Accessible surface: 421.135  Positive charged surface: 334.623  Negative charged surface: 86.5121  Volume: 201
  Hydrophobic surface: 261.68  Hydrophilic surface: 159.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.