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CHEMDIV-ZINC02861463

 MMsINC code: MMs00888410
Type: Neutral
Formula: C22H21NO4
SMILES:   O1c2cc(ccc2OC1)C1Nc2c(C3C1C1CC3CC1)cccc2C(O)=O
InChI:   InChI=1/C22H21NO4/c24-22(25)15-3-1-2-14-18-11-4-5-12(8-11)19(18)20(23-21(14)15)13-6-7-16-17(9-13)27-10-26-16/h1-3,6-7,9,11-12,18-20,23H,4-5,8,10H2,(H,24,25)/t11-,12+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -5.31795  SlogP: 4.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16818  Sterimol/B1: 3.96209  Sterimol/B2: 4.5915  Sterimol/B3: 5.69781
  Sterimol/B4: 6.45328  Sterimol/L: 15.1647 
 
 Surface and Volume Properties
  Accessible surface: 560.183  Positive charged surface: 380.888  Negative charged surface: 179.295  Volume: 332.25
  Hydrophobic surface: 418.047  Hydrophilic surface: 142.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00888411
CHEMDIV-ZINC02861463