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PUBCHEM-ZINC05572693

 MMsINC code: MMs03310578
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)=46.8038 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: 0.232133  Sterimol/B1: 3.10757  Sterimol/B2: 3.62238  Sterimol/B3: 3.63632
  Sterimol/B4: 4.18891  Sterimol/L: 9.41218 
 
 Surface and Volume Properties
  Accessible surface: 349.679  Positive charged surface: 289.62  Negative charged surface: 60.0585  Volume: 166.125
  Hydrophobic surface: 221.291  Hydrophilic surface: 128.388
 
 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


MMs03310579
PUBCHEM-ZINC05572693