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PUBCHEM-ZINC06823808

 MMsINC code: MMs03868326
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9137 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: 0.112354  Sterimol/B1: 2.39606  Sterimol/B2: 4.09641  Sterimol/B3: 4.8004
  Sterimol/B4: 6.45577  Sterimol/L: 15.4388 
 
 Surface and Volume Properties
  Accessible surface: 520.154  Positive charged surface: 351.793  Negative charged surface: 168.361  Volume: 274
  Hydrophobic surface: 323.493  Hydrophilic surface: 196.661
 
 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.