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ANALYTICONDISCOVERY-ZINC05396157

 MMsINC code: MMs00035659
Type: Neutral
Formula: C21H31NO4
SMILES:   O(CCOC)c1cc(c2c(C(O)C(CC2)C(C(=O)NC2CC2)C)c1C)C
InChI:   InChI=1/C21H31NO4/c1-12-11-18(26-10-9-25-4)14(3)19-16(12)7-8-17(20(19)23)13(2)21(24)22-15-5-6-15/h11,13,15,17,20,23H,5-10H2,1-4H3,(H,22,24)/t13-,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.482 g/mol  logS: -3.56737  SlogP: 2.93461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286814  Sterimol/B1: 1.98251  Sterimol/B2: 2.96713  Sterimol/B3: 3.51576
  Sterimol/B4: 8.0083  Sterimol/L: 20.4746 
 
 Surface and Volume Properties
  Accessible surface: 665.94  Positive charged surface: 503.178  Negative charged surface: 162.762  Volume: 369.875
  Hydrophobic surface: 548.514  Hydrophilic surface: 117.426
 
 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.