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NCID-ZINC04720694

 MMsINC code: MMs02396570
Type: Neutral
Formula: C21H30O3
SMILES:   OC1C2C3C(CCC2(C)C(C1)C(=O)C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.67094  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161862  Sterimol/B1: 2.14506  Sterimol/B2: 3.66457  Sterimol/B3: 4.34557
  Sterimol/B4: 6.66905  Sterimol/L: 13.8492 
 
 Surface and Volume Properties
  Accessible surface: 521.719  Positive charged surface: 355.857  Negative charged surface: 165.862  Volume: 331.125
  Hydrophobic surface: 389.96  Hydrophilic surface: 131.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.