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MMsINC code: MMs02110995

Type: Ionized
Formula: C₂₂H₁₂Cl₂NO₃-

SMILES:

Clc1ccccc1Oc1c(nc2c(cccc2)c1C(=O)[O-])-c1ccc(Cl)cc1

InChI:

InChI=1/C22H13Cl2NO3/c23-14-11-9-13(10-12-14)20-21(28-18-8-4-2-6-16(18)24)19(22(26)27)15-5-1-3-7-17(15)25-20/h1-12H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3822 kcal/mol

Physical Properties
Molecular Weight: 409.248 g/mol	logS: -7.84974	SlogP: 5.3644	Reactive groups: 0

Topological Properties
Globularity: 0.165926	Sterimol/B1: 3.92209	Sterimol/B2: 4.70699	Sterimol/B3: 5.13453
Sterimol/B4: 5.74613	Sterimol/L: 14.7105

Surface and Volume Properties
Accessible surface: 597.781	Positive charged surface: 245.312	Negative charged surface: 347.458	Volume: 356.25
Hydrophobic surface: 512.193	Hydrophilic surface: 85.588

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02110994
KEYORGANICS-ZINC02576536