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NCID-ZINC01745515

 MMsINC code: MMs02360621
Type: Neutral
Formula: C21H19NO3
SMILES:   O(C)C1c2c(nc3c(cccc3)c2C(O)=O)-c2c(cccc2)C1(C)C
InChI:   InChI=1/C21H19NO3/c1-21(2)14-10-6-4-8-12(14)18-17(19(21)25-3)16(20(23)24)13-9-5-7-11-15(13)22-18/h4-11,19H,1-3H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -5.04161  SlogP: 4.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148729  Sterimol/B1: 2.02413  Sterimol/B2: 4.42345  Sterimol/B3: 6.5776
  Sterimol/B4: 6.7884  Sterimol/L: 13.9424 
 
 Surface and Volume Properties
  Accessible surface: 545.324  Positive charged surface: 329.231  Negative charged surface: 206.644  Volume: 321.625
  Hydrophobic surface: 427.915  Hydrophilic surface: 117.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02360622
NCID-ZINC01745515