MMsINC Database Search


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MMsINC code: MMs02354831

Type: Neutral
Formula: C₁₀H₉Cl₂NO₃

SMILES:

Clc1c(cc(Cl)cc1NC(=O)C)C(OC)=O

InChI:

InChI=1/C10H9Cl2NO3/c1-5(14)13-8-4-6(11)3-7(9(8)12)10(15)16-2/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)=56.5471 kcal/mol

Physical Properties
Molecular Weight: 262.092 g/mol	logS: -3.44464	SlogP: 2.7384	Reactive groups: 0

Topological Properties
Globularity: 0.0151817	Sterimol/B1: 2.44407	Sterimol/B2: 2.54427	Sterimol/B3: 3.54983
Sterimol/B4: 6.78872	Sterimol/L: 14.3594

Surface and Volume Properties
Accessible surface: 442.072	Positive charged surface: 231.215	Negative charged surface: 210.857	Volume: 214.625
Hydrophobic surface: 368.323	Hydrophilic surface: 73.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.