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NCID-ZINC04972197

 MMsINC code: MMs02420894
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.982 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: 0.0970527  Sterimol/B1: 2.28546  Sterimol/B2: 3.49416  Sterimol/B3: 4.36639
  Sterimol/B4: 6.42205  Sterimol/L: 14.7688 
 
 Surface and Volume Properties
  Accessible surface: 511.46  Positive charged surface: 339.344  Negative charged surface: 172.116  Volume: 273
  Hydrophobic surface: 319.285  Hydrophilic surface: 192.175
 
 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.