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PUBCHEM-ZINC02042299

 MMsINC code: MMs02863493
Type: Neutral
Formula: C11H15N3O4
SMILES:   OC(=O)C(N(CCC#N)CCC#N)CCC(O)=O
InChI:   InChI=1/C11H15N3O4/c12-5-1-7-14(8-2-6-13)9(11(17)18)3-4-10(15)16/h9H,1-4,7-8H2,(H,15,16)(H,17,18)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -0.08238  SlogP: 0.433768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40929  Sterimol/B1: 3.45314  Sterimol/B2: 4.222  Sterimol/B3: 5.4642
  Sterimol/B4: 6.41218  Sterimol/L: 13.1624 
 
 Surface and Volume Properties
  Accessible surface: 480.521  Positive charged surface: 291.787  Negative charged surface: 188.734  Volume: 233.5
  Hydrophobic surface: 142.022  Hydrophilic surface: 338.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02863494
PUBCHEM-ZINC02042299