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PUBCHEM-ZINC06206545

 MMsINC code: MMs03614296
Type: Neutral
Formula: C24H25NO3
SMILES:   O(C)c1c2c(cccc2)c(cc1)CN1Cc2c(CC1C(OCC)=O)cccc2
InChI:   InChI=1/C24H25NO3/c1-3-28-24(26)22-14-17-8-4-5-9-18(17)15-25(22)16-19-12-13-23(27-2)21-11-7-6-10-20(19)21/h4-13,22H,3,14-16H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.87174  SlogP: 4.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186551  Sterimol/B1: 2.50536  Sterimol/B2: 2.90074  Sterimol/B3: 6.47064
  Sterimol/B4: 11.0345  Sterimol/L: 16.4295 
 
 Surface and Volume Properties
  Accessible surface: 658.82  Positive charged surface: 436.692  Negative charged surface: 212.087  Volume: 376
  Hydrophobic surface: 608.11  Hydrophilic surface: 50.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03614297
PUBCHEM-ZINC06206545