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CHEMBRIDGE-ZINC04827625

 MMsINC code: MMs00794246
Type: Neutral
Formula: C14H25NO3
SMILES:   OC(=O)C(C(C)C)CCC(=O)NC1CCCCC1
InChI:   InChI=1/C14H25NO3/c1-10(2)12(14(17)18)8-9-13(16)15-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.358 g/mol  logS: -2.42791  SlogP: 2.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037709  Sterimol/B1: 2.9209  Sterimol/B2: 3.27034  Sterimol/B3: 4.02629
  Sterimol/B4: 4.96599  Sterimol/L: 16.2746 
 
 Surface and Volume Properties
  Accessible surface: 517.259  Positive charged surface: 390.221  Negative charged surface: 127.038  Volume: 269
  Hydrophobic surface: 364.624  Hydrophilic surface: 152.635
 
 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


MMs00794247
CHEMBRIDGE-ZINC04827625