MMsINC Database Search


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MMsINC code: MMs00756544

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO2/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6982 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.80666	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0187354	Sterimol/B1: 2.58188	Sterimol/B2: 3.0214	Sterimol/B3: 3.77581
Sterimol/B4: 6.15734	Sterimol/L: 16.376

Surface and Volume Properties
Accessible surface: 512.781	Positive charged surface: 214.045	Negative charged surface: 287.976	Volume: 268.375
Hydrophobic surface: 414.327	Hydrophilic surface: 98.454

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

MMs00756543
CHEMBRIDGE-ZINC03882431