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NCID-ZINC04802984

 MMsINC code: MMs02407816
Type: Neutral
Formula: C23H34O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC2=CC(=O)CCC2C1)CC3)C
InChI:   InChI=1/C23H34O2/c1-22-10-9-20-18(19(22)7-8-21(22)25)6-4-16-11-15-12-17(24)5-3-14(15)13-23(16,20)2/h12,14,16,18-21,25H,3-11,13H2,1-2H3/t14-,16-,18+,19-,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.523 g/mol  logS: -6.42291  SlogP: 4.9054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12245  Sterimol/B1: 2.4167  Sterimol/B2: 4.19802  Sterimol/B3: 4.49913
  Sterimol/B4: 5.41706  Sterimol/L: 16.376 
 
 Surface and Volume Properties
  Accessible surface: 554.798  Positive charged surface: 412.83  Negative charged surface: 141.967  Volume: 352.25
  Hydrophobic surface: 437.066  Hydrophilic surface: 117.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.