MMsINC Database Search


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MMsINC code: MMs01196676

Type: Ionized
Formula: C₁₉H₁₇ClNO₂-

SMILES:

Clc1ccc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H18ClNO2/c1-2-12-4-3-5-15-17(11-21-19(12)15)16(10-18(22)23)13-6-8-14(20)9-7-13/h3-9,11,16,21H,2,10H2,1H3,(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5628 kcal/mol

Physical Properties
Molecular Weight: 326.803 g/mol	logS: -4.90046	SlogP: 3.65557	Reactive groups: 0

Topological Properties
Globularity: 0.199299	Sterimol/B1: 2.61782	Sterimol/B2: 4.83603	Sterimol/B3: 5.92986
Sterimol/B4: 6.28316	Sterimol/L: 14.7695

Surface and Volume Properties
Accessible surface: 564.734	Positive charged surface: 275.368	Negative charged surface: 286.661	Volume: 313
Hydrophobic surface: 425.937	Hydrophilic surface: 138.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs01196675
COMGENEX-ZINC06733882