MMsINC Database Search


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MMsINC code: MMs02342906

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6614 kcal/mol

Physical Properties
Molecular Weight: 311.144 g/mol	logS: -4.75401	SlogP: 3.1091	Reactive groups: 0

Topological Properties
Globularity: 0.11375	Sterimol/B1: 2.51884	Sterimol/B2: 3.79544	Sterimol/B3: 4.45864
Sterimol/B4: 8.14201	Sterimol/L: 12.7484

Surface and Volume Properties
Accessible surface: 506.344	Positive charged surface: 223.978	Negative charged surface: 282.366	Volume: 260.375
Hydrophobic surface: 424.654	Hydrophilic surface: 81.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02342905
NCID-ZINC01717483