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NCID-ZINC04683171

 MMsINC code: MMs02392825
Type: Neutral
Formula: C8H13NO6
SMILES:   O1COC2C(OCOC2CO)C1C(=O)N
InChI:   InChI=1/C8H13NO6/c9-8(11)7-6-5(13-3-15-7)4(1-10)12-2-14-6/h4-7,10H,1-3H2,(H2,9,11)/t4-,5+,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.0542  SlogP: -2.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202935  Sterimol/B1: 2.41738  Sterimol/B2: 2.53802  Sterimol/B3: 4.18013
  Sterimol/B4: 7.03933  Sterimol/L: 10.5818 
 
 Surface and Volume Properties
  Accessible surface: 382.842  Positive charged surface: 293.555  Negative charged surface: 89.2873  Volume: 181.625
  Hydrophobic surface: 153.529  Hydrophilic surface: 229.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.