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CHEMDIV-ZINC02264898

 MMsINC code: MMs00872643
Type: Neutral
Formula: C29H33NO2
SMILES:   Oc1c(C)c(ccc1C(CC(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C29H33NO2/c1-21-15-16-25(28(32)22(21)2)26(23-11-5-3-6-12-23)19-27(31)30-20-29(17-9-10-18-29)24-13-7-4-8-14-24/h3-8,11-16,26,32H,9-10,17-20H2,1-2H3,(H,30,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.588 g/mol  logS: -6.55061  SlogP: 6.15924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16806  Sterimol/B1: 2.92924  Sterimol/B2: 4.29233  Sterimol/B3: 7.6404
  Sterimol/B4: 7.82429  Sterimol/L: 17.2219 
 
 Surface and Volume Properties
  Accessible surface: 746.907  Positive charged surface: 472.553  Negative charged surface: 274.355  Volume: 447.75
  Hydrophobic surface: 691.888  Hydrophilic surface: 55.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.