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NCID-ZINC05049130

 MMsINC code: MMs02433034
Type: Neutral
Formula: C23H32O2
SMILES:   O=C1CCC2(C(=C1)C(=CC1C3CCC(C(=O)C)(C)C3(CCC12)C)C)C
InChI:   InChI=1/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18-,19+,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.507 g/mol  logS: -6.02315  SlogP: 5.2797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167776  Sterimol/B1: 2.41417  Sterimol/B2: 3.8509  Sterimol/B3: 4.24167
  Sterimol/B4: 7.49876  Sterimol/L: 14.4224 
 
 Surface and Volume Properties
  Accessible surface: 534.404  Positive charged surface: 340.474  Negative charged surface: 193.93  Volume: 352.5
  Hydrophobic surface: 417.103  Hydrophilic surface: 117.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.