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NCID-ZINC05574923

 MMsINC code: MMs02477231
Type: Neutral
Formula: C21H34O4
SMILES:   O(C(=O)\C=C(/CC)\C)C1C2CC(O)CC(C)C2(CC(C(C)=C)C1O)C
InChI:   InChI=1/C21H34O4/c1-7-13(4)8-18(23)25-20-17-10-15(22)9-14(5)21(17,6)11-16(12(2)3)19(20)24/h8,14-17,19-20,22,24H,2,7,9-11H2,1,3-6H3/b13-8+/t14-,15+,16+,17+,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -4.4503  SlogP: 3.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142024  Sterimol/B1: 2.41967  Sterimol/B2: 5.06737  Sterimol/B3: 6.10126
  Sterimol/B4: 6.46176  Sterimol/L: 15.1284 
 
 Surface and Volume Properties
  Accessible surface: 614.947  Positive charged surface: 432.617  Negative charged surface: 182.33  Volume: 366.75
  Hydrophobic surface: 452.163  Hydrophilic surface: 162.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.