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IBS-ZINC02117369

 MMsINC code: MMs01789113
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CC/C(=C/C)/C(C)C)C)C4(CCC23)C)C1C)C
InChI:   InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21-,24+,25+,26-,27+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.5335  SlogP: 8.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104853  Sterimol/B1: 2.95884  Sterimol/B2: 3.89518  Sterimol/B3: 5.51877
  Sterimol/B4: 7.47607  Sterimol/L: 18.4738 
 
 Surface and Volume Properties
  Accessible surface: 701.2  Positive charged surface: 515.323  Negative charged surface: 185.876  Volume: 479.625
  Hydrophobic surface: 548.06  Hydrophilic surface: 153.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.