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IBS-ZINC06760452

 MMsINC code: MMs01971000
Type: Neutral
Formula: C25H29NO4
SMILES:   O1c2c(ccc(OCCN3CCC(CC3)C)c2)C(=O)C(c2ccc(OC)cc2)=C1C
InChI:   InChI=1/C25H29NO4/c1-17-10-12-26(13-11-17)14-15-29-21-8-9-22-23(16-21)30-18(2)24(25(22)27)19-4-6-20(28-3)7-5-19/h4-9,16-17H,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.83346  SlogP: 4.8122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429768  Sterimol/B1: 2.48565  Sterimol/B2: 3.6409  Sterimol/B3: 5.95134
  Sterimol/B4: 6.09141  Sterimol/L: 22.2263 
 
 Surface and Volume Properties
  Accessible surface: 728.679  Positive charged surface: 526.844  Negative charged surface: 201.835  Volume: 407.875
  Hydrophobic surface: 658.98  Hydrophilic surface: 69.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01971001
IBS-ZINC06760452