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NCID-ZINC04897362

 MMsINC code: MMs02414378
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1NC(C(O)=O)C(C1)CCC
InChI:   InChI=1/C8H13NO3/c1-2-3-5-4-6(10)9-7(5)8(11)12/h5,7H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.22369  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198697  Sterimol/B1: 2.64087  Sterimol/B2: 3.80913  Sterimol/B3: 4.63361
  Sterimol/B4: 4.71708  Sterimol/L: 9.99526 
 
 Surface and Volume Properties
  Accessible surface: 357.802  Positive charged surface: 237.392  Negative charged surface: 120.41  Volume: 160.5
  Hydrophobic surface: 173.326  Hydrophilic surface: 184.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02414379
NCID-ZINC04897362