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PUBCHEM-ZINC03875042

 MMsINC code: MMs03082757
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1C2N(CC1O)CCCC2O
InChI:   InChI=1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4309 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: 0.172044  Sterimol/B1: 3.037  Sterimol/B2: 3.1901  Sterimol/B3: 3.21037
  Sterimol/B4: 4.61015  Sterimol/L: 10.06 
 
 Surface and Volume Properties
  Accessible surface: 351.113  Positive charged surface: 292.388  Negative charged surface: 58.7248  Volume: 164.5
  Hydrophobic surface: 221.672  Hydrophilic surface: 129.441
 
 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


MMs03082758
PUBCHEM-ZINC03875042