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NCID-ZINC05941837

 MMsINC code: MMs02512662
Type: Ionized
Formula: C24H27ClNO4+
SMILES:   ClC(C(OC1CC2[NH+](C(CC2)C1C(OC)=O)C)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H26ClNO4/c1-26-18-13-14-19(26)21(22(27)29-2)20(15-18)30-23(28)24(25,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/p+1/t18-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.936 g/mol  logS: -5.24093  SlogP: 2.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166216  Sterimol/B1: 3.81716  Sterimol/B2: 4.90987  Sterimol/B3: 5.83529
  Sterimol/B4: 7.37017  Sterimol/L: 16.2218 
 
 Surface and Volume Properties
  Accessible surface: 627.027  Positive charged surface: 435.546  Negative charged surface: 191.481  Volume: 410.75
  Hydrophobic surface: 527.096  Hydrophilic surface: 99.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02512661
NCID-ZINC05941837