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CHEMBLOCK-ZINC04320744

 MMsINC code: MMs00547288
Type: Neutral
Formula: C21H29NO4
SMILES:   O(C(=O)C(NC(=O)C1CCC(CC1)C)C(C)C)CC(=O)c1ccccc1
InChI:   InChI=1/C21H29NO4/c1-14(2)19(22-20(24)17-11-9-15(3)10-12-17)21(25)26-13-18(23)16-7-5-4-6-8-16/h4-8,14-15,17,19H,9-13H2,1-3H3,(H,22,24)/t15-,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.466 g/mol  logS: -5.37102  SlogP: 3.3796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418056  Sterimol/B1: 3.11401  Sterimol/B2: 4.08979  Sterimol/B3: 4.1674
  Sterimol/B4: 5.39084  Sterimol/L: 19.7285 
 
 Surface and Volume Properties
  Accessible surface: 635.674  Positive charged surface: 422.789  Negative charged surface: 212.886  Volume: 363.125
  Hydrophobic surface: 500.662  Hydrophilic surface: 135.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.