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ENAMINE-ZINC03300821

 MMsINC code: MMs01358462
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1525 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: 0.134991  Sterimol/B1: 3.03547  Sterimol/B2: 3.3975  Sterimol/B3: 3.49058
  Sterimol/B4: 5.76353  Sterimol/L: 12.1365 
 
 Surface and Volume Properties
  Accessible surface: 397.488  Positive charged surface: 328.925  Negative charged surface: 68.5631  Volume: 191.875
  Hydrophobic surface: 267.205  Hydrophilic surface: 130.283
 
 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:


MMs01358461
ENAMINE-ZINC03300821