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PUBCHEM-ZINC03789954

 MMsINC code: MMs03076237
Type: Neutral
Formula: C24H28FNO3
SMILES:   Fc1ccc(cc1)CN1CCC(CC1)CC1Cc2c(cc(OC)c(OC)c2)C1=O
InChI:   InChI=1/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(25)6-4-17/h3-6,13-14,16,19H,7-12,15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.49 g/mol  logS: -4.52215  SlogP: 4.76657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694176  Sterimol/B1: 2.00122  Sterimol/B2: 4.61621  Sterimol/B3: 4.69245
  Sterimol/B4: 7.56046  Sterimol/L: 20.0645 
 
 Surface and Volume Properties
  Accessible surface: 692.2  Positive charged surface: 508.443  Negative charged surface: 183.757  Volume: 388.75
  Hydrophobic surface: 637.965  Hydrophilic surface: 54.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03076238
PUBCHEM-ZINC03789954