MMsINC Database Search


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MMsINC code: MMs02301809

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15Cl2NO2/c17-15(18)16(21)19-13(11-7-3-1-4-8-11)14(20)12-9-5-2-6-10-12/h1-10,13-15,20H,(H,19,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1469 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.50766	SlogP: 3.9921	Reactive groups: 0

Topological Properties
Globularity: 0.167011	Sterimol/B1: 3.47788	Sterimol/B2: 3.52293	Sterimol/B3: 4.55247
Sterimol/B4: 7.12676	Sterimol/L: 14.2615

Surface and Volume Properties
Accessible surface: 523.472	Positive charged surface: 232.973	Negative charged surface: 290.499	Volume: 290.5
Hydrophobic surface: 358.751	Hydrophilic surface: 164.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.