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NCID-ZINC04972470

 MMsINC code: MMs02421195
Type: Neutral
Formula: C26H35NO3
SMILES:   Oc1ccccc1\C=N/C1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C26H35NO3/c1-25-11-9-18(28)13-17(25)7-8-19-20(25)10-12-26(2)21(19)14-22(24(26)30)27-15-16-5-3-4-6-23(16)29/h3-6,15,17-22,28-29H,7-14H2,1-2H3/b27-15-/t17-,18-,19+,20-,21+,22-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.57 g/mol  logS: -6.19796  SlogP: 4.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913176  Sterimol/B1: 3.0326  Sterimol/B2: 3.04619  Sterimol/B3: 4.85565
  Sterimol/B4: 6.35375  Sterimol/L: 17.6691 
 
 Surface and Volume Properties
  Accessible surface: 639.06  Positive charged surface: 450.313  Negative charged surface: 188.748  Volume: 407.5
  Hydrophobic surface: 475.703  Hydrophilic surface: 163.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.