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COMGENEX-ZINC06735212

 MMsINC code: MMs01197579
Type: Neutral
Formula: C21H32N2O6
SMILES:   O(C(=O)CCC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CCC)CC
InChI:   InChI=1/C21H32N2O6/c1-8-12-23(16(24)10-11-17(25)29-9-2)15(5)20(26)18-13(3)19(21(27)28-7)22(6)14(18)4/h15H,8-12H2,1-7H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.495 g/mol  logS: -2.45752  SlogP: 2.94084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293126  Sterimol/B1: 2.30703  Sterimol/B2: 2.89243  Sterimol/B3: 4.37542
  Sterimol/B4: 9.52296  Sterimol/L: 22.1579 
 
 Surface and Volume Properties
  Accessible surface: 725.247  Positive charged surface: 525.901  Negative charged surface: 199.346  Volume: 407.5
  Hydrophobic surface: 544.127  Hydrophilic surface: 181.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.