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OAKWOOD-ZINC04254045

 MMsINC code: MMs02550101
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C(N)C(=O)CCCC1CCCCC1
InChI:   InChI=1/C12H21NO3/c13-11(12(15)16)10(14)8-4-7-9-5-2-1-3-6-9/h9,11H,1-8,13H2,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -3.32272  SlogP: 1.718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510883  Sterimol/B1: 2.9359  Sterimol/B2: 3.17832  Sterimol/B3: 3.46677
  Sterimol/B4: 4.53444  Sterimol/L: 14.6084 
 
 Surface and Volume Properties
  Accessible surface: 470.151  Positive charged surface: 345.1  Negative charged surface: 125.051  Volume: 233.75
  Hydrophobic surface: 295.883  Hydrophilic surface: 174.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02550102
OAKWOOD-ZINC04254045