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PUBCHEM-ZINC06364861

 MMsINC code: MMs03688937
Type: Neutral
Formula: C30H50O2
SMILES:   O(C(=O)C)C1CCC2(C3C(C4CCC(C(CCC(C(C)C)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h18-21,24-28H,8-17H2,1-7H3/t20-,21+,24+,25+,26-,27-,28+,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -12.1035  SlogP: 8.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626304  Sterimol/B1: 3.99366  Sterimol/B2: 4.06233  Sterimol/B3: 4.3531
  Sterimol/B4: 5.07258  Sterimol/L: 23.2628 
 
 Surface and Volume Properties
  Accessible surface: 752.149  Positive charged surface: 536.689  Negative charged surface: 215.46  Volume: 485.125
  Hydrophobic surface: 598.657  Hydrophilic surface: 153.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.