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AURORAFEINCHEMIE-ZINC04060955

 MMsINC code: MMs00464769
Type: Ionized
Formula: C19H30N3O6-
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCC(CC1)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C19H31N3O6/c1-12(17(25)26)20-15(23)13-7-10-21(11-8-13)16(24)14-6-5-9-22(14)18(27)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,25,26)/p-1/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.464 g/mol  logS: -2.39946  SlogP: -0.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940095  Sterimol/B1: 2.69044  Sterimol/B2: 2.79621  Sterimol/B3: 5.7731
  Sterimol/B4: 8.10595  Sterimol/L: 18.8995 
 
 Surface and Volume Properties
  Accessible surface: 688.296  Positive charged surface: 482.729  Negative charged surface: 205.567  Volume: 382.5
  Hydrophobic surface: 473.166  Hydrophilic surface: 215.13
 
 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:


MMs00464768
AURORAFEINCHEMIE-ZINC04060955