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ENAMINE-ZINC04995825

 MMsINC code: MMs01573459
Type: Neutral
Formula: C24H27NO5
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)\C(=C/c1ccccc1OC)\c1ccccc1)C
InChI:   InChI=1/C24H27NO5/c1-17-14-25(15-18(2)30-17)23(26)16-29-24(27)21(19-9-5-4-6-10-19)13-20-11-7-8-12-22(20)28-3/h4-13,17-18H,14-16H2,1-3H3/b21-13+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.11278  SlogP: 3.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477485  Sterimol/B1: 3.5247  Sterimol/B2: 4.29523  Sterimol/B3: 4.96793
  Sterimol/B4: 7.01092  Sterimol/L: 19.1187 
 
 Surface and Volume Properties
  Accessible surface: 703.957  Positive charged surface: 491.183  Negative charged surface: 212.774  Volume: 402.875
  Hydrophobic surface: 582.969  Hydrophilic surface: 120.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.