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ACROSORGANICS-ZINC04977722

 MMsINC code: MMs00018640
Type: Neutral
Formula: C7H17NO2
SMILES:   OC(CNC(C)(C)C)CO
InChI:   InChI=1/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.06597  SlogP: -0.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163145  Sterimol/B1: 2.14339  Sterimol/B2: 2.59054  Sterimol/B3: 4.38174
  Sterimol/B4: 4.61545  Sterimol/L: 11.7973 
 
 Surface and Volume Properties
  Accessible surface: 365.969  Positive charged surface: 269.283  Negative charged surface: 96.6861  Volume: 162.625
  Hydrophobic surface: 200.588  Hydrophilic surface: 165.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00018641
ACROSORGANICS-ZINC04977722