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PUBCHEM-ZINC05276706

 MMsINC code: MMs03230553
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13-,14+,15-,16+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.42646  SlogP: 2.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156319  Sterimol/B1: 2.20826  Sterimol/B2: 3.18785  Sterimol/B3: 5.48892
  Sterimol/B4: 5.82397  Sterimol/L: 14.3106 
 
 Surface and Volume Properties
  Accessible surface: 495.306  Positive charged surface: 351.397  Negative charged surface: 143.909  Volume: 306.125
  Hydrophobic surface: 327.899  Hydrophilic surface: 167.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.