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ACROSORGANICS-ZINC02387086

 MMsINC code: MMs00013545
Type: Neutral
Formula: C7H15NO3
SMILES:   OC(=O)C(N)(CC(C)C)CO
InChI:   InChI=1/C7H15NO3/c1-5(2)3-7(8,4-9)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.63462  SlogP: -0.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285667  Sterimol/B1: 2.43829  Sterimol/B2: 3.05056  Sterimol/B3: 3.93463
  Sterimol/B4: 5.46084  Sterimol/L: 9.73705 
 
 Surface and Volume Properties
  Accessible surface: 344.155  Positive charged surface: 249.433  Negative charged surface: 94.7225  Volume: 158
  Hydrophobic surface: 153.06  Hydrophilic surface: 191.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00013546
ACROSORGANICS-ZINC02387086