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NCID-ZINC05572700

 MMsINC code: MMs02476382
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1C(N2C(C1O)C(O)CC2)CO
InChI:   InChI=1/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=90.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.82228  SlogP: -2.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242426  Sterimol/B1: 3.0576  Sterimol/B2: 3.0936  Sterimol/B3: 3.46681
  Sterimol/B4: 5.66946  Sterimol/L: 9.7903 
 
 Surface and Volume Properties
  Accessible surface: 369.291  Positive charged surface: 309.517  Negative charged surface: 59.7739  Volume: 172.25
  Hydrophobic surface: 202.082  Hydrophilic surface: 167.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02476383
NCID-ZINC05572700