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NCID-ZINC05640015

 MMsINC code: MMs02481580
Type: Neutral
Formula: C19H24O5
SMILES:   O1C(C23OC2C2OC(=O)C4(C2C(C3=CC1=O)(CCC4)C)C)C(C)C
InChI:   InChI=1/C19H24O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h8-9,12-15H,5-7H2,1-4H3/t12-,13+,14+,15-,17+,18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.396 g/mol  logS: -4.07837  SlogP: 2.3835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149196  Sterimol/B1: 2.42129  Sterimol/B2: 3.20005  Sterimol/B3: 4.85192
  Sterimol/B4: 6.77722  Sterimol/L: 13.2645 
 
 Surface and Volume Properties
  Accessible surface: 497.876  Positive charged surface: 308.622  Negative charged surface: 189.254  Volume: 302.5
  Hydrophobic surface: 317.148  Hydrophilic surface: 180.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.