MMsINC Database Search


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MMsINC code: MMs02342905

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₃

SMILES:

Clc1cc(Nc2cc(Cl)ccc2OC)c(cc1)C(O)=O

InChI:

InChI=1/C14H11Cl2NO3/c1-20-13-5-3-9(16)7-12(13)17-11-6-8(15)2-4-10(11)14(18)19/h2-7,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7529 kcal/mol

Physical Properties
Molecular Weight: 312.152 g/mol	logS: -4.49356	SlogP: 4.4438	Reactive groups: 0

Topological Properties
Globularity: 0.204044	Sterimol/B1: 3.06881	Sterimol/B2: 3.25155	Sterimol/B3: 5.67452
Sterimol/B4: 6.52429	Sterimol/L: 12.7217

Surface and Volume Properties
Accessible surface: 507.887	Positive charged surface: 251.935	Negative charged surface: 255.952	Volume: 262.375
Hydrophobic surface: 413.516	Hydrophilic surface: 94.371

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02342906
NCID-ZINC01717483