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NCID-ZINC05217673

 MMsINC code: MMs02449981
Type: Neutral
Formula: C21H32O3
SMILES:   OC1C2=CC(O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,13-17,19,23-24H,4-9,11H2,1-3H3/t13-,14-,15-,16-,17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.4633  SlogP: 3.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150464  Sterimol/B1: 2.18802  Sterimol/B2: 2.8351  Sterimol/B3: 5.21388
  Sterimol/B4: 6.53841  Sterimol/L: 14.9952 
 
 Surface and Volume Properties
  Accessible surface: 528.542  Positive charged surface: 370.062  Negative charged surface: 158.48  Volume: 337.75
  Hydrophobic surface: 377.083  Hydrophilic surface: 151.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.