MMsINC Database Search


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MMsINC code: MMs02556305

Type: Ionized
Formula: C₂₂H₁₅ClNO₃-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2oc(cc2)-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C22H16ClNO3/c1-2-13-3-5-14(6-4-13)20-9-10-21(27-20)19-12-17(22(25)26)16-11-15(23)7-8-18(16)24-19/h3-12H,2H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6797 kcal/mol

Physical Properties
Molecular Weight: 376.819 g/mol	logS: -8.28451	SlogP: 4.74107	Reactive groups: 0

Topological Properties
Globularity: 0.0105058	Sterimol/B1: 2.07445	Sterimol/B2: 3.62812	Sterimol/B3: 4.3276
Sterimol/B4: 6.23554	Sterimol/L: 20.3478

Surface and Volume Properties
Accessible surface: 640.311	Positive charged surface: 298.115	Negative charged surface: 336.421	Volume: 345.875
Hydrophobic surface: 513.317	Hydrophilic surface: 126.994

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

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Parent related molecule:

MMs02556304
OTAVA-ZINC00934730