MMsINC Database Search


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MMsINC code: MMs02598894

Type: Ionized
Formula: C₁₈H₁₁ClN₂O₄-2

SMILES:

Clc1ccc2c(ncc(C(=O)[O-])c2Nc2ccc(cc2)C(=O)[O-])c1C

InChI:

InChI=1/C18H13ClN2O4/c1-9-14(19)7-6-12-15(9)20-8-13(18(24)25)16(12)21-11-4-2-10(3-5-11)17(22)23/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0701 kcal/mol

Physical Properties
Molecular Weight: 354.749 g/mol	logS: -4.9482	SlogP: 1.66722	Reactive groups: 0

Topological Properties
Globularity: 0.0788167	Sterimol/B1: 3.11699	Sterimol/B2: 3.61501	Sterimol/B3: 4.61836
Sterimol/B4: 7.79203	Sterimol/L: 15.172

Surface and Volume Properties
Accessible surface: 547.326	Positive charged surface: 243.64	Negative charged surface: 301.741	Volume: 301.375
Hydrophobic surface: 361.025	Hydrophilic surface: 186.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02598893
OTAVA-ZINC05510742