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CHEMBRIDGE-ZINC01782068

 MMsINC code: MMs00697354
Type: Neutral
Formula: C23H27NO4
SMILES:   O1C=C(c2ccccc2OC)C(=O)c2c1c(CN(CCCC)CC)c(O)cc2
InChI:   InChI=1/C23H27NO4/c1-4-6-13-24(5-2)14-18-20(25)12-11-17-22(26)19(15-28-23(17)18)16-9-7-8-10-21(16)27-3/h7-12,15,25H,4-6,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -5.19057  SlogP: 4.9054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085904  Sterimol/B1: 2.4772  Sterimol/B2: 3.21631  Sterimol/B3: 4.95753
  Sterimol/B4: 9.636  Sterimol/L: 16.2449 
 
 Surface and Volume Properties
  Accessible surface: 680.027  Positive charged surface: 476.461  Negative charged surface: 203.566  Volume: 382.875
  Hydrophobic surface: 564.122  Hydrophilic surface: 115.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00697355
CHEMBRIDGE-ZINC01782068