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ACROSORGANICS-ZINC04262341

 MMsINC code: MMs00017441
Type: Neutral
Formula: C26H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1(CCc2c(C1)cccc2)C(O)=O
InChI:   InChI=1/C26H23NO4/c28-24(29)26(14-13-17-7-1-2-8-18(17)15-26)27-25(30)31-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,23H,13-16H2,(H,27,30)(H,28,29)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -6.30349  SlogP: 4.53734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117478  Sterimol/B1: 2.35197  Sterimol/B2: 3.64585  Sterimol/B3: 7.0363
  Sterimol/B4: 7.77531  Sterimol/L: 15.9522 
 
 Surface and Volume Properties
  Accessible surface: 680.874  Positive charged surface: 395.275  Negative charged surface: 276.19  Volume: 395.25
  Hydrophobic surface: 583.058  Hydrophilic surface: 97.816
 
 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: 0
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Ions/Tautomers related molecules


MMs00017442
ACROSORGANICS-ZINC04262341