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PUBCHEM-ZINC06201213

 MMsINC code: MMs03608710
Type: Neutral
Formula: C20H32O3
SMILES:   OC12CC3(C(=CCC1(C)C(O)CCC2=C)C(O)(CC3)C(C)C)C
InChI:   InChI=1/C20H32O3/c1-13(2)19(22)11-10-17(4)12-20(23)14(3)6-7-16(21)18(20,5)9-8-15(17)19/h8,13,16,21-23H,3,6-7,9-12H2,1-2,4-5H3/t16-,17+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -2.30214  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208556  Sterimol/B1: 2.31428  Sterimol/B2: 4.4301  Sterimol/B3: 4.61358
  Sterimol/B4: 6.04991  Sterimol/L: 13.4242 
 
 Surface and Volume Properties
  Accessible surface: 510.422  Positive charged surface: 358.299  Negative charged surface: 152.123  Volume: 327.125
  Hydrophobic surface: 328.71  Hydrophilic surface: 181.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.