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CHEMBLOCK-ZINC04622689

 MMsINC code: MMs00563265
Type: Neutral
Formula: C18H17NO3
SMILES:   O(C)c1cc2c(n(c(C)c2C(O)=O)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C18H17NO3/c1-11-5-4-6-13(9-11)19-12(2)17(18(20)21)15-10-14(22-3)7-8-16(15)19/h4-10H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.19974  SlogP: 3.95414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992204  Sterimol/B1: 2.19801  Sterimol/B2: 3.39212  Sterimol/B3: 5.57062
  Sterimol/B4: 7.3477  Sterimol/L: 15.1027 
 
 Surface and Volume Properties
  Accessible surface: 543.381  Positive charged surface: 325.461  Negative charged surface: 212.308  Volume: 289.25
  Hydrophobic surface: 439.273  Hydrophilic surface: 104.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00563266
CHEMBLOCK-ZINC04622689