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CHEMBLOCK-ZINC04717960

 MMsINC code: MMs00572808
Type: Neutral
Formula: C21H25NO5
SMILES:   O1c2cc(ccc2OC1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(O)=O
InChI:   InChI=1/C21H25NO5/c23-19(24)7-16(15-1-2-17-18(6-15)27-11-26-17)22-20(25)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6,12-14,16H,3-5,7-11H2,(H,22,25)(H,23,24)/t12-,13+,14-,16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.76174  SlogP: 3.3592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929106  Sterimol/B1: 3.01302  Sterimol/B2: 3.53492  Sterimol/B3: 4.7445
  Sterimol/B4: 6.60138  Sterimol/L: 16.2595 
 
 Surface and Volume Properties
  Accessible surface: 599.465  Positive charged surface: 425.797  Negative charged surface: 173.668  Volume: 342.125
  Hydrophobic surface: 438.134  Hydrophilic surface: 161.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00572809
CHEMBLOCK-ZINC04717960