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CHEMDIV-ZINC04911932

 MMsINC code: MMs00965139
Type: Neutral
Formula: C24H29NO3
SMILES:   O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(cc1)CC)C1CCCC1C
InChI:   InChI=1/C24H29NO3/c1-4-16-8-10-17(11-9-16)18-12-19-22(20(26)13-18)15(3)23(25-19)24(27)28-21-7-5-6-14(21)2/h8-11,14,18,21,25H,4-7,12-13H2,1-3H3/t14-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -4.8976  SlogP: 5.14356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417305  Sterimol/B1: 3.18105  Sterimol/B2: 3.75927  Sterimol/B3: 4.35573
  Sterimol/B4: 6.83192  Sterimol/L: 20.8111 
 
 Surface and Volume Properties
  Accessible surface: 690.849  Positive charged surface: 470.567  Negative charged surface: 220.282  Volume: 387.875
  Hydrophobic surface: 565.692  Hydrophilic surface: 125.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.