MMsINC Database Search


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MMsINC code: MMs02852300

Type: Neutral
Formula: C₁₀H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)cc2c1NC(OC2(C)C)=O

InChI:

InChI=1/C10H9Cl2NO2/c1-10(2)6-3-5(11)4-7(12)8(6)13-9(14)15-10/h3-4H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3629 kcal/mol

Physical Properties
Molecular Weight: 246.093 g/mol	logS: -3.90919	SlogP: 4.1021	Reactive groups: 0

Topological Properties
Globularity: 0.164803	Sterimol/B1: 2.03381	Sterimol/B2: 4.63352	Sterimol/B3: 5.00049
Sterimol/B4: 5.08433	Sterimol/L: 9.9762

Surface and Volume Properties
Accessible surface: 400.253	Positive charged surface: 159.361	Negative charged surface: 240.892	Volume: 201.125
Hydrophobic surface: 287.093	Hydrophilic surface: 113.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.