MMsINC Database Search


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MMsINC code: MMs02975160

Type: Ionized
Formula: C₁₇H₁₁ClNO₅-

SMILES:

Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C17H12ClNO5/c1-2-23-17(22)11(9-19)7-12-4-6-15(24-12)10-3-5-14(18)13(8-10)16(20)21/h3-8H,2H2,1H3,(H,20,21)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6484 kcal/mol

Physical Properties
Molecular Weight: 344.73 g/mol	logS: -6.09749	SlogP: 2.43358	Reactive groups: 0

Topological Properties
Globularity: 0.147879	Sterimol/B1: 2.34846	Sterimol/B2: 2.64929	Sterimol/B3: 6.44051
Sterimol/B4: 7.61485	Sterimol/L: 15.6866

Surface and Volume Properties
Accessible surface: 540.75	Positive charged surface: 220.624	Negative charged surface: 320.127	Volume: 301.125
Hydrophobic surface: 340.78	Hydrophilic surface: 199.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02975159
PUBCHEM-ZINC02987123