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MDPI-ZINC04264766

 MMsINC code: MMs02185040
Type: Neutral
Formula: C21H28O4
SMILES:   O(C(=O)C)C1CC2=CC(=O)C3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15-,16-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.31822  SlogP: 3.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192519  Sterimol/B1: 2.08809  Sterimol/B2: 3.91609  Sterimol/B3: 4.3519
  Sterimol/B4: 8.27334  Sterimol/L: 14.1489 
 
 Surface and Volume Properties
  Accessible surface: 540.314  Positive charged surface: 359.841  Negative charged surface: 180.473  Volume: 336.875
  Hydrophobic surface: 416.466  Hydrophilic surface: 123.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.