MMsINC Database Search


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MMsINC code: MMs01482969

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(O)ccc2)ccc1Cl

InChI:

InChI=1/C15H11Cl2NO4/c16-12-5-4-10(7-13(12)17)18-14(20)8-22-15(21)9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6423 kcal/mol

Physical Properties
Molecular Weight: 340.162 g/mol	logS: -4.86967	SlogP: 3.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0130661	Sterimol/B1: 2.55498	Sterimol/B2: 2.98722	Sterimol/B3: 3.07104
Sterimol/B4: 5.93173	Sterimol/L: 18.4503

Surface and Volume Properties
Accessible surface: 567.267	Positive charged surface: 262.425	Negative charged surface: 304.842	Volume: 282.375
Hydrophobic surface: 431.449	Hydrophilic surface: 135.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.