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PUBCHEM-ZINC00518003

 MMsINC code: MMs02699182
Type: Neutral
Formula: C21H34O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16+,17+,18-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.99113  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169271  Sterimol/B1: 2.60818  Sterimol/B2: 3.19007  Sterimol/B3: 5.22887
  Sterimol/B4: 5.61272  Sterimol/L: 15.3942 
 
 Surface and Volume Properties
  Accessible surface: 528.995  Positive charged surface: 377.793  Negative charged surface: 151.202  Volume: 340
  Hydrophobic surface: 395.663  Hydrophilic surface: 133.332
 
 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.