MMsINC Database Search


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MMsINC code: MMs02604689

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCCOC)=O)cc1

InChI:

InChI=1/C17H14ClNO5/c1-9-11(17(21)23-6-5-22-2)8-13-15(20)12-7-10(18)3-4-14(12)24-16(13)19-9/h3-4,7-8H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7006 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.63181	SlogP: 3.18332	Reactive groups: 0

Topological Properties
Globularity: 0.01687	Sterimol/B1: 2.22816	Sterimol/B2: 2.84316	Sterimol/B3: 2.98384
Sterimol/B4: 9.4255	Sterimol/L: 16.7608

Surface and Volume Properties
Accessible surface: 586.568	Positive charged surface: 362.064	Negative charged surface: 224.504	Volume: 301.5
Hydrophobic surface: 489.443	Hydrophilic surface: 97.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.