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NCID-ZINC01594002

 MMsINC code: MMs02248367
Type: Neutral
Formula: C12H20N2O5
SMILES:   O(CC=C)C(=O)NC(CC(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C12H20N2O5/c1-4-5-19-12(18)14-9(6-8(2)3)11(17)13-7-10(15)16/h4,8-9H,1,5-7H2,2-3H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -2.06399  SlogP: 0.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728535  Sterimol/B1: 2.12139  Sterimol/B2: 3.16489  Sterimol/B3: 3.47611
  Sterimol/B4: 7.56486  Sterimol/L: 17.1768 
 
 Surface and Volume Properties
  Accessible surface: 527.448  Positive charged surface: 336.96  Negative charged surface: 190.488  Volume: 259.875
  Hydrophobic surface: 243.818  Hydrophilic surface: 283.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02248368
NCID-ZINC01594002