MMsINC Database Search


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MMsINC code: MMs03801618

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2O)c(O)ccc3)cc1

InChI:

InChI=1/C17H12ClNO3/c18-11-4-6-12(7-5-11)19-17(22)14-8-10-2-1-3-15(20)13(10)9-16(14)21/h1-9,20-21H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9117 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.24314	SlogP: 4.1567	Reactive groups: 0

Topological Properties
Globularity: 0.0150472	Sterimol/B1: 2.44177	Sterimol/B2: 2.49525	Sterimol/B3: 2.91228
Sterimol/B4: 6.77871	Sterimol/L: 17.4925

Surface and Volume Properties
Accessible surface: 527.258	Positive charged surface: 255.473	Negative charged surface: 260.714	Volume: 277.125
Hydrophobic surface: 409.95	Hydrophilic surface: 117.308

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: no related molecules available.