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NCID-ZINC04803405

 MMsINC code: MMs02407991
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)C(CC2=C1)C)C
InChI:   InChI=1/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.53082  SlogP: 4.9695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186309  Sterimol/B1: 2.22395  Sterimol/B2: 3.73485  Sterimol/B3: 4.20577
  Sterimol/B4: 8.14084  Sterimol/L: 14.0445 
 
 Surface and Volume Properties
  Accessible surface: 522.155  Positive charged surface: 348.602  Negative charged surface: 173.553  Volume: 344
  Hydrophobic surface: 407.389  Hydrophilic surface: 114.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.