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NCID-ZINC02025548

 MMsINC code: MMs02378150
Type: Neutral
Formula: C11H13NO4
SMILES:   OC(=O)C(CC(N)C(O)=O)c1ccccc1
InChI:   InChI=1/C11H13NO4/c12-9(11(15)16)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.17928  SlogP: 0.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33558  Sterimol/B1: 2.95513  Sterimol/B2: 3.60384  Sterimol/B3: 3.78205
  Sterimol/B4: 6.96365  Sterimol/L: 11.3599 
 
 Surface and Volume Properties
  Accessible surface: 414.801  Positive charged surface: 242.022  Negative charged surface: 172.779  Volume: 204.125
  Hydrophobic surface: 192.035  Hydrophilic surface: 222.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02378151
NCID-ZINC02025548