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NCID-ZINC05339103

 MMsINC code: MMs02452279
Type: Neutral
Formula: C21H28O3
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4-5,15,17-18H,6-12H2,1-3H3/t15-,17+,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -3.41955  SlogP: 4.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117082  Sterimol/B1: 3.02654  Sterimol/B2: 3.38715  Sterimol/B3: 5.10844
  Sterimol/B4: 5.22037  Sterimol/L: 16.2697 
 
 Surface and Volume Properties
  Accessible surface: 551.346  Positive charged surface: 364.691  Negative charged surface: 186.655  Volume: 329.625
  Hydrophobic surface: 442.299  Hydrophilic surface: 109.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.