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NCID-ZINC01612537

 MMsINC code: MMs02262891
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7591 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: 0.144002  Sterimol/B1: 2.63421  Sterimol/B2: 3.05201  Sterimol/B3: 3.16513
  Sterimol/B4: 5.37283  Sterimol/L: 9.84487 
 
 Surface and Volume Properties
  Accessible surface: 354.12  Positive charged surface: 296.717  Negative charged surface: 57.4028  Volume: 164.625
  Hydrophobic surface: 221.058  Hydrophilic surface: 133.062
 
 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


MMs02262892
NCID-ZINC01612537