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IBS-ZINC02125590

 MMsINC code: MMs01791330
Type: Neutral
Formula: C23H29NO5
SMILES:   O1C2C(C3OC34C(C2)(CCCC4C)C)C(CNCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H29NO5/c1-13-4-3-7-22(2)9-18-19(20-23(13,22)29-20)15(21(25)28-18)11-24-10-14-5-6-16-17(8-14)27-12-26-16/h5-6,8,13,15,18-20,24H,3-4,7,9-12H2,1-2H3/t13-,15+,18-,19-,20+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -3.86163  SlogP: 3.2967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0903484  Sterimol/B1: 2.53544  Sterimol/B2: 2.56454  Sterimol/B3: 5.71947
  Sterimol/B4: 7.6909  Sterimol/L: 18.5455 
 
 Surface and Volume Properties
  Accessible surface: 633.411  Positive charged surface: 445.766  Negative charged surface: 187.645  Volume: 378.5
  Hydrophobic surface: 470.986  Hydrophilic surface: 162.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01791331
IBS-ZINC02125590