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NCID-ZINC06010019

 MMsINC code: MMs02516743
Type: Neutral
Formula: C19H26NO4+
SMILES:   O(C)C1C=C2C3[N+](CC2)(Cc2cc(OC)c(OC)cc2C3C1O)C
InChI:   InChI=1/C19H26NO4/c1-20-6-5-11-7-16(24-4)19(21)17(18(11)20)13-9-15(23-3)14(22-2)8-12(13)10-20/h7-9,16-19,21H,5-6,10H2,1-4H3/q+1/t16-,17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -1.92025  SlogP: 2.1022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301203  Sterimol/B1: 2.11762  Sterimol/B2: 2.54063  Sterimol/B3: 5.96869
  Sterimol/B4: 9.06522  Sterimol/L: 12.4193 
 
 Surface and Volume Properties
  Accessible surface: 544.512  Positive charged surface: 482.629  Negative charged surface: 61.8832  Volume: 322.125
  Hydrophobic surface: 457.272  Hydrophilic surface: 87.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.