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NCID-ZINC04991279

 MMsINC code: MMs02425123
Type: Neutral
Formula: C21H28O3
SMILES:   OC1(CC2(CC(O)C3C(C2C1)CCC1=CC(=O)CCC13C)C)C#C
InChI:   InChI=1/C21H28O3/c1-4-21(24)10-16-15-6-5-13-9-14(22)7-8-20(13,3)18(15)17(23)11-19(16,2)12-21/h1,9,15-18,23-24H,5-8,10-12H2,2-3H3/t15-,16+,17+,18+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -4.03806  SlogP: 2.85341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172802  Sterimol/B1: 2.04931  Sterimol/B2: 4.81093  Sterimol/B3: 5.03059
  Sterimol/B4: 6.09631  Sterimol/L: 15.1238 
 
 Surface and Volume Properties
  Accessible surface: 534.831  Positive charged surface: 339.634  Negative charged surface: 195.197  Volume: 332.25
  Hydrophobic surface: 382.552  Hydrophilic surface: 152.279
 
 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.