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IBS-ZINC04029599

 MMsINC code: MMs01876013
Type: Neutral
Formula: C25H35NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN(C(C(O)c2ccccc2)C)C)C1=O
InChI:   InChI=1/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/t17-,19+,20+,21+,22+,23+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.559 g/mol  logS: -5.1786  SlogP: 4.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103701  Sterimol/B1: 2.21687  Sterimol/B2: 4.35032  Sterimol/B3: 5.50048
  Sterimol/B4: 6.76299  Sterimol/L: 16.3917 
 
 Surface and Volume Properties
  Accessible surface: 637.835  Positive charged surface: 425.502  Negative charged surface: 212.333  Volume: 407.875
  Hydrophobic surface: 514.849  Hydrophilic surface: 122.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01876014
IBS-ZINC04029599