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CHEMBLOCK-ZINC02500958

 MMsINC code: MMs00532405
Type: Neutral
Formula: C14H16N2O4
SMILES:   O=C1N(C(=O)CC1NCCCC(O)=O)c1ccccc1
InChI:   InChI=1/C14H16N2O4/c17-12-9-11(15-8-4-7-13(18)19)14(20)16(12)10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -1.74552  SlogP: 0.7729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770793  Sterimol/B1: 2.097  Sterimol/B2: 3.60395  Sterimol/B3: 3.76033
  Sterimol/B4: 6.54954  Sterimol/L: 16.6613 
 
 Surface and Volume Properties
  Accessible surface: 520.862  Positive charged surface: 316.427  Negative charged surface: 204.435  Volume: 256.375
  Hydrophobic surface: 336.397  Hydrophilic surface: 184.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00532406
CHEMBLOCK-ZINC02500958