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NCID-ZINC05760762

 MMsINC code: MMs02496249
Type: Neutral
Formula: C20H28O3
SMILES:   o1c2c(cc1)C(C1C(C2)C2(C(CC1)C(CCC2)(C(O)=O)C)C)C
InChI:   InChI=1/C20H28O3/c1-12-13-5-6-17-19(2,8-4-9-20(17,3)18(21)22)15(13)11-16-14(12)7-10-23-16/h7,10,12-13,15,17H,4-6,8-9,11H2,1-3H3,(H,21,22)/t12-,13+,15+,17+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -5.83243  SlogP: 4.86267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189734  Sterimol/B1: 2.61718  Sterimol/B2: 3.39518  Sterimol/B3: 5.12289
  Sterimol/B4: 6.51894  Sterimol/L: 13.8202 
 
 Surface and Volume Properties
  Accessible surface: 503.004  Positive charged surface: 325.415  Negative charged surface: 177.589  Volume: 315.875
  Hydrophobic surface: 368.225  Hydrophilic surface: 134.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02496250
NCID-ZINC05760762