MMsINC Database Search


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MMsINC code: MMs01401969

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-22-11-7-5-10(6-8-11)19-14(20)9-23-16(21)15-12(17)3-2-4-13(15)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4248 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.044742	Sterimol/B1: 3.27331	Sterimol/B2: 3.82704	Sterimol/B3: 4.7158
Sterimol/B4: 5.22649	Sterimol/L: 18.8053

Surface and Volume Properties
Accessible surface: 584.965	Positive charged surface: 296.538	Negative charged surface: 288.427	Volume: 300.5
Hydrophobic surface: 496.864	Hydrophilic surface: 88.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.