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IBS-ZINC02099249

 MMsINC code: MMs01784532
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)C(=O)Cc1ccccc1
InChI:   InChI=1/C24H27NO4/c26-22(14-17-6-2-1-3-7-17)25-13-12-24(27)11-5-4-8-19(24)23(25)18-9-10-20-21(15-18)29-16-28-20/h1-3,6-7,9-10,15,19,23,27H,4-5,8,11-14,16H2/t19-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -4.70326  SlogP: 3.94817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138309  Sterimol/B1: 3.46892  Sterimol/B2: 3.7753  Sterimol/B3: 4.15726
  Sterimol/B4: 8.95626  Sterimol/L: 15.356 
 
 Surface and Volume Properties
  Accessible surface: 621.164  Positive charged surface: 443.343  Negative charged surface: 177.821  Volume: 378.125
  Hydrophobic surface: 528.153  Hydrophilic surface: 93.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.