MMsINC Database Search


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MMsINC code: MMs01520064

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1OCC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C16H13Cl2NO3/c1-10(20)12-4-2-3-5-14(12)19-16(21)9-22-15-8-11(17)6-7-13(15)18/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5401 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.21254	SlogP: 4.2135	Reactive groups: 0

Topological Properties
Globularity: 0.0232982	Sterimol/B1: 2.50116	Sterimol/B2: 2.86348	Sterimol/B3: 3.85733
Sterimol/B4: 7.52432	Sterimol/L: 16.0565

Surface and Volume Properties
Accessible surface: 564.426	Positive charged surface: 253.442	Negative charged surface: 310.985	Volume: 292.125
Hydrophobic surface: 493.145	Hydrophilic surface: 71.281

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.