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CHEMBLOCK-ZINC04782845

 MMsINC code: MMs00579373
Type: Neutral
Formula: C9H19NO3
SMILES:   OC(C(N)C(O)=O)CCCCCC
InChI:   InChI=1/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -1.66506  SlogP: 0.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575358  Sterimol/B1: 3.05398  Sterimol/B2: 3.11053  Sterimol/B3: 3.26849
  Sterimol/B4: 4.02251  Sterimol/L: 14.808 
 
 Surface and Volume Properties
  Accessible surface: 427.943  Positive charged surface: 312.668  Negative charged surface: 115.276  Volume: 197
  Hydrophobic surface: 236.462  Hydrophilic surface: 191.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.