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ANALYTICONDISCOVERY-ZINC04222589

 MMsINC code: MMs00031052
Type: Neutral
Formula: C21H31NO4
SMILES:   O(CC=C)c1cc(c2c(C(O)C(CC2)C(C(=O)NCCOC)C)c1C)C
InChI:   InChI=1/C21H31NO4/c1-6-10-26-18-12-13(2)16-7-8-17(20(23)19(16)15(18)4)14(3)21(24)22-9-11-25-5/h6,12,14,17,20,23H,1,7-11H2,2-5H3,(H,22,24)/t14-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.482 g/mol  logS: -3.51122  SlogP: 2.95821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376068  Sterimol/B1: 2.17987  Sterimol/B2: 3.51584  Sterimol/B3: 3.77355
  Sterimol/B4: 8.63213  Sterimol/L: 19.4023 
 
 Surface and Volume Properties
  Accessible surface: 678.715  Positive charged surface: 497.701  Negative charged surface: 181.014  Volume: 372.125
  Hydrophobic surface: 535.502  Hydrophilic surface: 143.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.