MMsINC Database Search


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MMsINC code: MMs01355584

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1ncccc1C(OCC(=O)c1cc(OC)ccc1OC)=O

InChI:

InChI=1/C16H14ClNO5/c1-21-10-5-6-14(22-2)12(8-10)13(19)9-23-16(20)11-4-3-7-18-15(11)17/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.237 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -3.75403	SlogP: 2.7919	Reactive groups: 0

Topological Properties
Globularity: 0.00686448	Sterimol/B1: 2.37546	Sterimol/B2: 2.37729	Sterimol/B3: 2.56819
Sterimol/B4: 8.82483	Sterimol/L: 17.0373

Surface and Volume Properties
Accessible surface: 577.58	Positive charged surface: 376.59	Negative charged surface: 200.99	Volume: 295.25
Hydrophobic surface: 478.706	Hydrophilic surface: 98.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.