MMsINC Database Search


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MMsINC code: MMs03622537

Type: Neutral
Formula: C₁₆H₉Cl₂NO₃

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1NC(=O)C#Cc1ccccc1

InChI:

InChI=1/C16H9Cl2NO3/c17-11-8-12(16(21)22)15(13(18)9-11)19-14(20)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2452 kcal/mol

Physical Properties
Molecular Weight: 334.158 g/mol	logS: -5.72109	SlogP: 3.68181	Reactive groups: 0

Topological Properties
Globularity: 0.0357887	Sterimol/B1: 3.04367	Sterimol/B2: 3.29647	Sterimol/B3: 5.0438
Sterimol/B4: 5.08427	Sterimol/L: 17.9622

Surface and Volume Properties
Accessible surface: 551.266	Positive charged surface: 221.441	Negative charged surface: 329.826	Volume: 283.875
Hydrophobic surface: 425.929	Hydrophilic surface: 125.337

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03622538
PUBCHEM-ZINC06227466