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AURORAFEINCHEMIE-ZINC04064113

 MMsINC code: MMs00465213
Type: Ionized
Formula: C21H34N3O6-
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-
]
InChI:   InChI=1/C21H35N3O6/c1-13(2)16(19(27)28)22-17(25)14-8-11-23(12-9-14)18(26)15-7-6-10-24(15)20(29)30-21(3,4)5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,27,28)/p-1/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.518 g/mol  logS: -2.803  SlogP: 0.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105854  Sterimol/B1: 2.64107  Sterimol/B2: 4.08334  Sterimol/B3: 4.99524
  Sterimol/B4: 8.27622  Sterimol/L: 18.8929 
 
 Surface and Volume Properties
  Accessible surface: 719.3  Positive charged surface: 504.982  Negative charged surface: 214.318  Volume: 416.625
  Hydrophobic surface: 498.026  Hydrophilic surface: 221.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00465212
AURORAFEINCHEMIE-ZINC04064113