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PUBCHEM-ZINC03752767

 MMsINC code: MMs03070432
Type: Neutral
Formula: C24H29NO5
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O
InChI:   InChI=1/C24H29NO5/c1-4-7-12-30-17-9-10-20-18(14-17)19(15-23(26)27)24(25-20)16-8-11-21(28-5-2)22(13-16)29-6-3/h8-11,13-14,25H,4-7,12,15H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -5.95059  SlogP: 5.43827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021444  Sterimol/B1: 3.14811  Sterimol/B2: 3.50208  Sterimol/B3: 6.40944
  Sterimol/B4: 6.84888  Sterimol/L: 22.6941 
 
 Surface and Volume Properties
  Accessible surface: 757.96  Positive charged surface: 522.218  Negative charged surface: 231.873  Volume: 408.75
  Hydrophobic surface: 565.573  Hydrophilic surface: 192.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03070433
PUBCHEM-ZINC03752767