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IBS-ZINC04081320

 MMsINC code: MMs01878682
Type: Neutral
Formula: C25H38O2
SMILES:   OC1CC2=CCC3C4CC5CCCCC5(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h7,18-22,27H,4-6,8-15H2,1-3H3/t18-,19+,20-,21+,22+,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.577 g/mol  logS: -6.81365  SlogP: 5.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136414  Sterimol/B1: 2.01496  Sterimol/B2: 3.14559  Sterimol/B3: 5.23445
  Sterimol/B4: 7.0752  Sterimol/L: 15.8126 
 
 Surface and Volume Properties
  Accessible surface: 572.021  Positive charged surface: 414.628  Negative charged surface: 157.393  Volume: 381.125
  Hydrophobic surface: 459.538  Hydrophilic surface: 112.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.