MMsINC Database Search


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MMsINC code: MMs00594003

Type: Ionized
Formula: C₁₇H₁₃ClNO₃-

SMILES:

Clc1ccc(-n2c3c(cc(OC)cc3)c(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C17H14ClNO3/c1-10-16(17(20)21)14-9-13(22-2)7-8-15(14)19(10)12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7208 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -4.72056	SlogP: 2.96442	Reactive groups: 0

Topological Properties
Globularity: 0.0452401	Sterimol/B1: 2.65694	Sterimol/B2: 3.31142	Sterimol/B3: 3.74586
Sterimol/B4: 7.85535	Sterimol/L: 15.4495

Surface and Volume Properties
Accessible surface: 520.984	Positive charged surface: 256.837	Negative charged surface: 258.858	Volume: 286.375
Hydrophobic surface: 425.345	Hydrophilic surface: 95.639

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:

MMs00594002
CHEMBRIDGE-ZINC00186172