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NCID-ZINC05834756

 MMsINC code: MMs02504364
Type: Neutral
Formula: C10H19NO3
SMILES:   OC1C2N(CC1O)CC(CC2O)CC
InChI:   InChI=1/C10H19NO3/c1-2-6-3-7(12)9-10(14)8(13)5-11(9)4-6/h6-10,12-14H,2-5H2,1H3/t6-,7-,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -0.29902  SlogP: -0.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243033  Sterimol/B1: 2.53979  Sterimol/B2: 3.70008  Sterimol/B3: 4.65979
  Sterimol/B4: 4.8948  Sterimol/L: 11.0182 
 
 Surface and Volume Properties
  Accessible surface: 394.19  Positive charged surface: 323.562  Negative charged surface: 70.6277  Volume: 198.5
  Hydrophobic surface: 247.221  Hydrophilic surface: 146.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02504365
NCID-ZINC05834756