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PUBCHEM-ZINC06409757

 MMsINC code: MMs03713401
Type: Neutral
Formula: C23H34O3
SMILES:   OC1(C2C(C3CCC(C(=O)C)C3(C1)C)CC(C1=CC(=O)CCC12C)C)C
InChI:   InChI=1/C23H34O3/c1-13-10-16-18-7-6-17(14(2)24)22(18,4)12-23(5,26)20(16)21(3)9-8-15(25)11-19(13)21/h11,13,16-18,20,26H,6-10,12H2,1-5H3/t13-,16-,17-,18+,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -4.88647  SlogP: 4.3304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.324415  Sterimol/B1: 2.43156  Sterimol/B2: 4.21065  Sterimol/B3: 4.67392
  Sterimol/B4: 8.0397  Sterimol/L: 14.3886 
 
 Surface and Volume Properties
  Accessible surface: 546.629  Positive charged surface: 375.09  Negative charged surface: 171.54  Volume: 364.75
  Hydrophobic surface: 402.503  Hydrophilic surface: 144.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.