MMsINC Database Search


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MMsINC code: MMs02308393

Type: Neutral
Formula: C₁₁H₁₄ClNO₄

SMILES:

Clc1c(OC)c(OC)ccc1C(N)CC(O)=O

InChI:

InChI=1/C11H14ClNO4/c1-16-8-4-3-6(7(13)5-9(14)15)10(12)11(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9588 kcal/mol

Physical Properties
Molecular Weight: 259.689 g/mol	logS: -1.76261	SlogP: 1.9272	Reactive groups: 0

Topological Properties
Globularity: 0.0817942	Sterimol/B1: 2.19416	Sterimol/B2: 2.646	Sterimol/B3: 4.08825
Sterimol/B4: 6.82164	Sterimol/L: 14.023

Surface and Volume Properties
Accessible surface: 459.853	Positive charged surface: 314.056	Negative charged surface: 145.797	Volume: 229
Hydrophobic surface: 305.345	Hydrophilic surface: 154.508

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.