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PUBCHEM-ZINC05759585

 MMsINC code: MMs03373391
Type: Neutral
Formula: C14H25N3O5
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCCCN)C1C(O)=O
InChI:   InChI=1/C14H25N3O5/c1-8(2)7-9(12(18)16-6-4-3-5-15)17-13(19)10-11(22-10)14(20)21/h8-11H,3-7,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=36.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.37 g/mol  logS: -1.87732  SlogP: -0.7756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557591  Sterimol/B1: 2.16246  Sterimol/B2: 2.49716  Sterimol/B3: 4.5908
  Sterimol/B4: 9.23423  Sterimol/L: 17.9357 
 
 Surface and Volume Properties
  Accessible surface: 608.044  Positive charged surface: 435.673  Negative charged surface: 172.37  Volume: 303.625
  Hydrophobic surface: 316.218  Hydrophilic surface: 291.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.