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ENAMINE-ZINC06185612

 MMsINC code: MMs01659430
Type: Tautomer
Formula: C9H19NO3
SMILES:   OCC1N(CCCC1)CC(O)CO
InChI:   InChI=1/C9H19NO3/c11-6-8-3-1-2-4-10(8)5-9(13)7-12/h8-9,11-13H,1-7H2/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: 0.36504  SlogP: -0.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117086  Sterimol/B1: 3.04118  Sterimol/B2: 3.08965  Sterimol/B3: 3.43513
  Sterimol/B4: 5.64958  Sterimol/L: 12.1682 
 
 Surface and Volume Properties
  Accessible surface: 399.695  Positive charged surface: 332.552  Negative charged surface: 67.1431  Volume: 193.625
  Hydrophobic surface: 269.083  Hydrophilic surface: 130.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01659429
ENAMINE-ZINC06185612