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PUBCHEM-ZINC06381741

 MMsINC code: MMs03696230
Type: Neutral
Formula: C13H21N3O5
SMILES:   O1C(C(=O)N(CC)CC)C(NC(=O)C)C(N)C=C1C(O)=O
InChI:   InChI=1/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -0.91974  SlogP: -0.9459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13422  Sterimol/B1: 2.56108  Sterimol/B2: 2.85651  Sterimol/B3: 4.17724
  Sterimol/B4: 9.29131  Sterimol/L: 13.1559 
 
 Surface and Volume Properties
  Accessible surface: 499.031  Positive charged surface: 338.118  Negative charged surface: 160.913  Volume: 277.875
  Hydrophobic surface: 259.267  Hydrophilic surface: 239.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.