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PUBCHEM-ZINC05551143

MMsINC code: MMs03304704

Type: Ionized
Formula: C23H32NO3-
SMILES:   OC(\C=C\c1[nH]c2c(cccc2)c1CCCCCCC(=O)[O-])CCCCC
InChI:   InChI=1/C23H33NO3/c1-2-3-6-11-18(25)16-17-22-20(12-7-4-5-8-15-23(26)27)19-13-9-10-14-21(19)24-22/h9-10,13-14,16-18,24-25H,2-8,11-12,15H2,1H3,(H,26,27)/p-1/b17-16+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -6.09985  SlogP: 4.36517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525424  Sterimol/B1: 2.40757  Sterimol/B2: 5.47001  Sterimol/B3: 5.55571
  Sterimol/B4: 10.9045  Sterimol/L: 19.3312 
 
 Surface and Volume Properties
  Accessible surface: 756.611  Positive charged surface: 504.58  Negative charged surface: 246.901  Volume: 395.75
  Hydrophobic surface: 573.347  Hydrophilic surface: 183.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03304703
PUBCHEM-ZINC05551143