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CHEMBRIDGE-ZINC02126489

 MMsINC code: MMs00702814
Type: Neutral
Formula: C9H19NO2
SMILES:   OC(=O)CCC(N)CCC(C)C
InChI:   InChI=1/C9H19NO2/c1-7(2)3-4-8(10)5-6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.17134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.43607  SlogP: 1.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797858  Sterimol/B1: 2.25704  Sterimol/B2: 2.43743  Sterimol/B3: 3.88428
  Sterimol/B4: 4.14076  Sterimol/L: 14.3477 
 
 Surface and Volume Properties
  Accessible surface: 408.269  Positive charged surface: 299.808  Negative charged surface: 108.461  Volume: 190.125
  Hydrophobic surface: 224.121  Hydrophilic surface: 184.148
 
 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: no related molecules available.