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ACDBLOCKS-ZINC03676812

MMsINC code: MMs00001265

Type: Neutral
Formula: C15H15NO3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(N)C(O)=O
InChI:   InChI=1/C15H15NO3/c16-14(15(17)18)12-6-8-13(9-7-12)19-10-11-4-2-1-3-5-11/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.86392  SlogP: 2.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663879  Sterimol/B1: 3.51752  Sterimol/B2: 3.82165  Sterimol/B3: 3.82213
  Sterimol/B4: 3.91613  Sterimol/L: 15.6779 
 
 Surface and Volume Properties
  Accessible surface: 505.814  Positive charged surface: 288.948  Negative charged surface: 216.866  Volume: 248.875
  Hydrophobic surface: 352.841  Hydrophilic surface: 152.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00001266
ACDBLOCKS-ZINC03676812