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PUBCHEM-ZINC06823798

 MMsINC code: MMs03868320
Type: Neutral
Formula: C14H22N2O5
SMILES:   O1C2CC(=O)CC(C(NC(=O)C(NC(=O)C)C)C1C)C2O
InChI:   InChI=1/C14H22N2O5/c1-6(15-8(3)17)14(20)16-12-7(2)21-11-5-9(18)4-10(12)13(11)19/h6-7,10-13,19H,4-5H2,1-3H3,(H,15,17)(H,16,20)/t6-,7-,10+,11+,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=82.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -1.00676  SlogP: -0.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109321  Sterimol/B1: 2.50075  Sterimol/B2: 3.30488  Sterimol/B3: 5.55574
  Sterimol/B4: 5.6442  Sterimol/L: 15.177 
 
 Surface and Volume Properties
  Accessible surface: 503.895  Positive charged surface: 332.488  Negative charged surface: 171.407  Volume: 273.25
  Hydrophobic surface: 305.06  Hydrophilic surface: 198.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.