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PUBCHEM-ZINC05157436

 MMsINC code: MMs03213888
Type: Neutral
Formula: C12H18N2O5
SMILES:   OC(=O)C(NC(=O)CCC(N)C(O)=O)CC1CC1=C
InChI:   InChI=1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -0.65157  SlogP: -0.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924746  Sterimol/B1: 2.097  Sterimol/B2: 2.43439  Sterimol/B3: 4.66034
  Sterimol/B4: 7.3728  Sterimol/L: 15.2138 
 
 Surface and Volume Properties
  Accessible surface: 532.351  Positive charged surface: 336.027  Negative charged surface: 196.324  Volume: 255.375
  Hydrophobic surface: 226.595  Hydrophilic surface: 305.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03213889
PUBCHEM-ZINC05157436