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OAKWOOD-ZINC02019576

 MMsINC code: MMs02543281
Type: Neutral
Formula: C4H11NO
SMILES:   OC(CC)CN
InChI:   InChI=1/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.39166  SlogP: -0.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17525  Sterimol/B1: 2.56726  Sterimol/B2: 3.10542  Sterimol/B3: 3.17861
  Sterimol/B4: 3.33552  Sterimol/L: 9.45435 
 
 Surface and Volume Properties
  Accessible surface: 273.804  Positive charged surface: 215.26  Negative charged surface: 58.5443  Volume: 102.375
  Hydrophobic surface: 145.415  Hydrophilic surface: 128.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02543282
OAKWOOD-ZINC02019576