MMsINC Database Search


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MMsINC code: MMs03786902

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(NC(=O)c2cc3cc(O)ccc3cc2O)cc1

InChI:

InChI=1/C17H12ClNO3/c18-12-2-4-13(5-3-12)19-17(22)15-8-11-7-14(20)6-1-10(11)9-16(15)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)=87.7041 kcal/mol

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

Topological Properties
Globularity: 0.0105738	Sterimol/B1: 2.1682	Sterimol/B2: 2.89407	Sterimol/B3: 3.00487
Sterimol/B4: 6.48005	Sterimol/L: 17.5173

Surface and Volume Properties
Accessible surface: 529.107	Positive charged surface: 257.914	Negative charged surface: 261.741	Volume: 276.625
Hydrophobic surface: 403.579	Hydrophilic surface: 125.528

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.