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PUBCHEM-ZINC05632969

 MMsINC code: MMs03330252
Type: Ionized
Formula: C19H34N3O4-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)NC1CCCCC1)CC(C)C
InChI:   InChI=1/C19H35N3O4/c1-12(2)10-15(17(23)21-16(18(24)25)11-13(3)4)22-19(26)20-14-8-6-5-7-9-14/h12-16H,5-11H2,1-4H3,(H,21,23)(H,24,25)(H2,20,22,26)/p-1/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=14.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -4.62317  SlogP: 1.3138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10139  Sterimol/B1: 2.45198  Sterimol/B2: 3.89362  Sterimol/B3: 5.93764
  Sterimol/B4: 7.59289  Sterimol/L: 17.8476 
 
 Surface and Volume Properties
  Accessible surface: 665.705  Positive charged surface: 470.524  Negative charged surface: 195.181  Volume: 381.75
  Hydrophobic surface: 444.575  Hydrophilic surface: 221.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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MMs03330251
PUBCHEM-ZINC05632969