MMsINC Database Search


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MMsINC code: MMs00607690

Type: Neutral
Formula: C₁₅H₁₄ClNO₄

SMILES:

Clc1cc(OC)c(NC(=O)\C=C\c2occc2)cc1OC

InChI:

InChI=1/C15H14ClNO4/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)6-5-10-4-3-7-21-10/h3-9H,1-2H3,(H,17,18)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9121 kcal/mol

Physical Properties
Molecular Weight: 307.733 g/mol	logS: -4.44731	SlogP: 3.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0146544	Sterimol/B1: 2.41441	Sterimol/B2: 2.51852	Sterimol/B3: 2.84393
Sterimol/B4: 9.65805	Sterimol/L: 17.0877

Surface and Volume Properties
Accessible surface: 548.581	Positive charged surface: 324.02	Negative charged surface: 224.561	Volume: 275.75
Hydrophobic surface: 492.449	Hydrophilic surface: 56.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.