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NCID-ZINC02562301

 MMsINC code: MMs02380301
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)C(N)CC(C)C)C(CC)C
InChI:   InChI=1/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.2557  SlogP: 0.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133494  Sterimol/B1: 2.36798  Sterimol/B2: 2.81398  Sterimol/B3: 4.02038
  Sterimol/B4: 7.5957  Sterimol/L: 12.4939 
 
 Surface and Volume Properties
  Accessible surface: 498.311  Positive charged surface: 338.262  Negative charged surface: 160.049  Volume: 253
  Hydrophobic surface: 262.242  Hydrophilic surface: 236.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.