MMsINC Database Search


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MMsINC code: MMs00888487

Type: Neutral
Formula: C₁₆H₁₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)NC1=Cc2c(OC1=O)cc(O)cc2

InChI:

InChI=1/C16H10ClNO4/c17-11-4-1-9(2-5-11)15(20)18-13-7-10-3-6-12(19)8-14(10)22-16(13)21/h1-8,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.626 kcal/mol

Physical Properties
Molecular Weight: 315.712 g/mol	logS: -5.14936	SlogP: 2.7355	Reactive groups: 0

Topological Properties
Globularity: 0.0265622	Sterimol/B1: 2.097	Sterimol/B2: 2.54484	Sterimol/B3: 4.27522
Sterimol/B4: 5.06377	Sterimol/L: 18.2227

Surface and Volume Properties
Accessible surface: 521.176	Positive charged surface: 234.93	Negative charged surface: 286.245	Volume: 269.125
Hydrophobic surface: 378.336	Hydrophilic surface: 142.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.