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NCID-ZINC05080294

 MMsINC code: MMs02436965
Type: Neutral
Formula: C21H34O
SMILES:   OC1CCC2C3C(CCC12C)C1(CC=C(CC1(CC3)C)C)C
InChI:   InChI=1/C21H34O/c1-14-7-12-21(4)17-9-11-20(3)16(5-6-18(20)22)15(17)8-10-19(21,2)13-14/h7,15-18,22H,5-6,8-13H2,1-4H3/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)=160.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -6.30528  SlogP: 5.3363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147851  Sterimol/B1: 3.49972  Sterimol/B2: 4.03301  Sterimol/B3: 4.04051
  Sterimol/B4: 4.70456  Sterimol/L: 14.2902 
 
 Surface and Volume Properties
  Accessible surface: 510.193  Positive charged surface: 383.852  Negative charged surface: 126.341  Volume: 327
  Hydrophobic surface: 417.705  Hydrophilic surface: 92.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.