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SIAL-ZINC04762717

 MMsINC code: MMs03924841
Type: Neutral
Formula: C11H22N2O3
SMILES:   OC(=O)C(NC(=O)C(N)CCC)CC(C)C
InChI:   InChI=1/C11H22N2O3/c1-4-5-8(12)10(14)13-9(11(15)16)6-7(2)3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -2.05393  SlogP: 0.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146319  Sterimol/B1: 2.78459  Sterimol/B2: 4.00764  Sterimol/B3: 5.06212
  Sterimol/B4: 5.36271  Sterimol/L: 13.8507 
 
 Surface and Volume Properties
  Accessible surface: 485.182  Positive charged surface: 343.56  Negative charged surface: 141.623  Volume: 238.625
  Hydrophobic surface: 258.292  Hydrophilic surface: 226.89
 
 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.