MMsINC Database Search


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MMsINC code: MMs02114173

Type: Ionized
Formula: C₁₇H₁₁ClNO₃-

SMILES:

Clc1cc2c(nc(-c3ccc(O)cc3)c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C17H12ClNO3/c1-9-15(17(21)22)13-8-11(18)4-7-14(13)19-16(9)10-2-5-12(20)6-3-10/h2-8,20H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4141 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -5.13126	SlogP: 2.93272	Reactive groups: 0

Topological Properties
Globularity: 0.0664268	Sterimol/B1: 2.7787	Sterimol/B2: 3.02011	Sterimol/B3: 3.70211
Sterimol/B4: 7.17699	Sterimol/L: 15.9817

Surface and Volume Properties
Accessible surface: 515.532	Positive charged surface: 218.129	Negative charged surface: 290.976	Volume: 275.25
Hydrophobic surface: 377.573	Hydrophilic surface: 137.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02114172
KEYORGANICS-ZINC03883716