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CHEMDIV-ZINC03896001

 MMsINC code: MMs00917726
Type: Ionized
Formula: C23H34NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])c1ccc(cc1)C1CCC(CC1)CCCCC
InChI:   InChI=1/C23H35NO3/c1-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)24-21(16(2)3)23(26)27/h12-18,21H,4-11H2,1-3H3,(H,24,25)(H,26,27)/p-1/t17-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.529 g/mol  logS: -8.04213  SlogP: 4.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353178  Sterimol/B1: 3.54962  Sterimol/B2: 3.81544  Sterimol/B3: 3.89733
  Sterimol/B4: 5.49381  Sterimol/L: 22.8669 
 
 Surface and Volume Properties
  Accessible surface: 711.384  Positive charged surface: 492.412  Negative charged surface: 218.972  Volume: 402.125
  Hydrophobic surface: 550.804  Hydrophilic surface: 160.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00917725
CHEMDIV-ZINC03896001