MMsINC Database Search


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MMsINC code: MMs00341207

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)C=1OC(=O)c2cc(OC(=O)CC)ccc2N=1

InChI:

InChI=1/C17H11Cl2NO4/c1-2-15(21)23-10-4-6-14-11(8-10)17(22)24-16(20-14)9-3-5-12(18)13(19)7-9/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5133 kcal/mol

Physical Properties
Molecular Weight: 364.184 g/mol	logS: -6.53903	SlogP: 4.5575	Reactive groups: 0

Topological Properties
Globularity: 0.0274389	Sterimol/B1: 2.19842	Sterimol/B2: 4.19584	Sterimol/B3: 4.67276
Sterimol/B4: 4.93581	Sterimol/L: 19.5739

Surface and Volume Properties
Accessible surface: 588.037	Positive charged surface: 271.683	Negative charged surface: 316.353	Volume: 301
Hydrophobic surface: 461.549	Hydrophilic surface: 126.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.