MMsINC Database Search


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MMsINC code: MMs00839178

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cccc(NC(=O)C=2OC(=O)c3c(C=2)cccc3)c1C

InChI:

InChI=1/C17H12ClNO3/c1-10-13(18)7-4-8-14(10)19-16(20)15-9-11-5-2-3-6-12(11)17(21)22-15/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0844 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.67178	SlogP: 3.79842	Reactive groups: 0

Topological Properties
Globularity: 0.0100915	Sterimol/B1: 2.38272	Sterimol/B2: 2.48178	Sterimol/B3: 2.73144
Sterimol/B4: 6.62455	Sterimol/L: 16.6984

Surface and Volume Properties
Accessible surface: 521.828	Positive charged surface: 252.154	Negative charged surface: 269.674	Volume: 279.375
Hydrophobic surface: 432.441	Hydrophilic surface: 89.387

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.