MMsINC Database Search


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MMsINC code: MMs01976887

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1ccc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)cc1

InChI:

InChI=1/C16H10ClNO3/c17-10-5-7-11(8-6-10)18-16(20)15-9-13(19)12-3-1-2-4-14(12)21-15/h1-9H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1583 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -5.51131	SlogP: 3.4377	Reactive groups: 1

Topological Properties
Globularity: 0.0108056	Sterimol/B1: 2.58107	Sterimol/B2: 2.63514	Sterimol/B3: 3.56884
Sterimol/B4: 5.42964	Sterimol/L: 17.4084

Surface and Volume Properties
Accessible surface: 508.088	Positive charged surface: 233.2	Negative charged surface: 274.888	Volume: 260.625
Hydrophobic surface: 425.569	Hydrophilic surface: 82.519

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.