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CHEMDIV-ZINC04670171

 MMsINC code: MMs00940952
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1N(C(C)C)C(CC1)C(O)=O
InChI:   InChI=1/C8H13NO3/c1-5(2)9-6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.53991  SlogP: 0.4704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257401  Sterimol/B1: 2.40782  Sterimol/B2: 3.61581  Sterimol/B3: 4.12167
  Sterimol/B4: 4.67863  Sterimol/L: 9.44494 
 
 Surface and Volume Properties
  Accessible surface: 351.53  Positive charged surface: 231.704  Negative charged surface: 119.826  Volume: 163.25
  Hydrophobic surface: 204.139  Hydrophilic surface: 147.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00940953
CHEMDIV-ZINC04670171