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PUBCHEM-ZINC05633029

 MMsINC code: MMs03330300
Type: Ionized
Formula: C16H27N2O5-
SMILES:   O=C(CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h9-10,12-13H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/p-1/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=38.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.53144  SlogP: -0.2228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16284  Sterimol/B1: 2.80227  Sterimol/B2: 4.12305  Sterimol/B3: 5.54286
  Sterimol/B4: 7.10251  Sterimol/L: 15.8848 
 
 Surface and Volume Properties
  Accessible surface: 615.436  Positive charged surface: 382.146  Negative charged surface: 233.29  Volume: 329.375
  Hydrophobic surface: 364.059  Hydrophilic surface: 251.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03330293
PUBCHEM-ZINC05633029