MMsINC Database Search


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MMsINC code: MMs01420820

Type: Neutral
Formula: C₁₃H₁₄ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)NC2CC2)=O)cc1

InChI:

InChI=1/C13H14ClNO4/c14-9-1-5-11(6-2-9)18-8-13(17)19-7-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5181 kcal/mol

Physical Properties
Molecular Weight: 283.711 g/mol	logS: -3.30267	SlogP: 1.5406	Reactive groups: 1

Topological Properties
Globularity: 0.0133452	Sterimol/B1: 2.55228	Sterimol/B2: 2.73918	Sterimol/B3: 2.92487
Sterimol/B4: 5.28904	Sterimol/L: 19.2747

Surface and Volume Properties
Accessible surface: 543.031	Positive charged surface: 301.42	Negative charged surface: 241.612	Volume: 255.25
Hydrophobic surface: 396.899	Hydrophilic surface: 146.132

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.