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CHEMBLOCK-ZINC01444399

 MMsINC code: MMs00527846
Type: Neutral
Formula: C23H33NO5
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)C1CC=CCC1C(OC(C)C)=O
InChI:   InChI=1/C23H33NO5/c1-5-27-20-12-11-17(15-21(20)28-6-2)13-14-24-22(25)18-9-7-8-10-19(18)23(26)29-16(3)4/h7-8,11-12,15-16,18-19H,5-6,9-10,13-14H2,1-4H3,(H,24,25)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.519 g/mol  logS: -3.34171  SlogP: 3.67667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725553  Sterimol/B1: 4.28719  Sterimol/B2: 4.40968  Sterimol/B3: 4.72683
  Sterimol/B4: 7.35103  Sterimol/L: 18.3014 
 
 Surface and Volume Properties
  Accessible surface: 753.065  Positive charged surface: 547.152  Negative charged surface: 205.913  Volume: 414.75
  Hydrophobic surface: 588.958  Hydrophilic surface: 164.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.