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FDA-ZINC03830194

 MMsINC code: MMs01725972
Type: Neutral
Formula: C21H32O
SMILES:   OC1(CCC2C3C(C4C(CC3)=CCCC4)CCC12C)CC=C
InChI:   InChI=1/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,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)=113.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -5.45122  SlogP: 5.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118236  Sterimol/B1: 2.10031  Sterimol/B2: 3.90392  Sterimol/B3: 4.40439
  Sterimol/B4: 4.97256  Sterimol/L: 15.9026 
 
 Surface and Volume Properties
  Accessible surface: 530.271  Positive charged surface: 390.364  Negative charged surface: 139.907  Volume: 326.375
  Hydrophobic surface: 434.364  Hydrophilic surface: 95.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.