MMsINC Database Search


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MMsINC code: MMs03071592

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₃

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2cc(Cl)ccc2OC)c1C

InChI:

InChI=1/C18H13Cl2NO3/c1-9-14(20)5-4-11-12(18(22)23)8-15(21-17(9)11)13-7-10(19)3-6-16(13)24-2/h3-8H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9733 kcal/mol

Physical Properties
Molecular Weight: 362.212 g/mol	logS: -6.01743	SlogP: 5.22382	Reactive groups: 0

Topological Properties
Globularity: 0.00910891	Sterimol/B1: 2.3896	Sterimol/B2: 2.49308	Sterimol/B3: 2.51243
Sterimol/B4: 9.50319	Sterimol/L: 14.0527

Surface and Volume Properties
Accessible surface: 544.966	Positive charged surface: 261.895	Negative charged surface: 272.442	Volume: 309.75
Hydrophobic surface: 439.003	Hydrophilic surface: 105.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03071593
PUBCHEM-ZINC03757002