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PUBCHEM-ZINC02035190

 MMsINC code: MMs02860931
Type: Neutral
Formula: C5H13NO2
SMILES:   OC(CNCCO)C
InChI:   InChI=1/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.72039  SlogP: -1.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799192  Sterimol/B1: 2.66502  Sterimol/B2: 2.8647  Sterimol/B3: 2.89414
  Sterimol/B4: 3.8508  Sterimol/L: 10.8418 
 
 Surface and Volume Properties
  Accessible surface: 330.651  Positive charged surface: 269.343  Negative charged surface: 61.3082  Volume: 129.25
  Hydrophobic surface: 193.501  Hydrophilic surface: 137.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02860932
PUBCHEM-ZINC02035190