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NCID-ZINC04744210

 MMsINC code: MMs02399851
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CC2CCC3C(CC4C3CCC(C(O)C)=C4C)C2(CC1)C
InChI:   InChI=1/C21H34O2/c1-12-16(13(2)22)6-7-17-18-5-4-14-10-15(23)8-9-21(14,3)20(18)11-19(12)17/h13-15,17-20,22-23H,4-11H2,1-3H3/t13-,14+,15+,17-,18-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.72255  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111629  Sterimol/B1: 2.32171  Sterimol/B2: 3.5113  Sterimol/B3: 4.35612
  Sterimol/B4: 7.03983  Sterimol/L: 16.0302 
 
 Surface and Volume Properties
  Accessible surface: 551.025  Positive charged surface: 419.158  Negative charged surface: 131.866  Volume: 334.75
  Hydrophobic surface: 419.745  Hydrophilic surface: 131.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.