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MAYBRIDGE-ZINC01036846

 MMsINC code: MMs02151931
Type: Neutral
Formula: C23H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)=O)C1CCCCC1
InChI:   InChI=1/C23H25NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h4-7,10-13,15,20-21H,1-3,8-9,14H2,(H,24,27)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.26285  SlogP: 4.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696833  Sterimol/B1: 3.47322  Sterimol/B2: 4.24121  Sterimol/B3: 4.67442
  Sterimol/B4: 7.94437  Sterimol/L: 18.1699 
 
 Surface and Volume Properties
  Accessible surface: 658.698  Positive charged surface: 413.803  Negative charged surface: 234.881  Volume: 371.375
  Hydrophobic surface: 539.151  Hydrophilic surface: 119.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02151932
MAYBRIDGE-ZINC01036846