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PUBCHEM-ZINC06481088

 MMsINC code: MMs03757482
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(N(CC1O)C)CO
InChI:   InChI=1/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.97035  SlogP: -1.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322468  Sterimol/B1: 2.45223  Sterimol/B2: 3.19261  Sterimol/B3: 3.77042
  Sterimol/B4: 5.66992  Sterimol/L: 9.0701 
 
 Surface and Volume Properties
  Accessible surface: 326.644  Positive charged surface: 278.8  Negative charged surface: 47.8441  Volume: 143.25
  Hydrophobic surface: 184.561  Hydrophilic surface: 142.083
 
 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


MMs03757483
PUBCHEM-ZINC06481088