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PEPTECH-ZINC02575674

 MMsINC code: MMs02616829
Type: Ionized
Formula: C21H20NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC=C)CC(=O)[O-]
InChI:   InChI=1/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -4.92245  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357501  Sterimol/B1: 2.37537  Sterimol/B2: 3.05595  Sterimol/B3: 3.43069
  Sterimol/B4: 9.23635  Sterimol/L: 15.4974 
 
 Surface and Volume Properties
  Accessible surface: 610.741  Positive charged surface: 334.454  Negative charged surface: 267.607  Volume: 340
  Hydrophobic surface: 452.875  Hydrophilic surface: 157.866
 
 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:


MMs02616828
PEPTECH-ZINC02575674