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NCID-ZINC05572694

 MMsINC code: MMs02476376
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1C2N(CCC1O)CCC2O
InChI:   InChI=1/C8H15NO3/c10-5-1-3-9-4-2-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.41797  SlogP: -1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17814  Sterimol/B1: 2.84371  Sterimol/B2: 3.31716  Sterimol/B3: 3.8029
  Sterimol/B4: 4.78717  Sterimol/L: 9.35311 
 
 Surface and Volume Properties
  Accessible surface: 350.284  Positive charged surface: 289.746  Negative charged surface: 60.5386  Volume: 164.75
  Hydrophobic surface: 222.061  Hydrophilic surface: 128.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02476377
NCID-ZINC05572694