MMsINC Database Search


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MMsINC code: MMs00090120

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC(OC)=O

InChI:

InChI=1/C14H13ClN2O4/c1-8-12(14(19)16-7-11(18)20-2)13(17-21-8)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9105 kcal/mol

Physical Properties
Molecular Weight: 308.721 g/mol	logS: -4.02839	SlogP: 2.20622	Reactive groups: 1

Topological Properties
Globularity: 0.151492	Sterimol/B1: 2.39363	Sterimol/B2: 3.92666	Sterimol/B3: 4.68988
Sterimol/B4: 9.84445	Sterimol/L: 13.1062

Surface and Volume Properties
Accessible surface: 535.831	Positive charged surface: 291.93	Negative charged surface: 243.901	Volume: 270.75
Hydrophobic surface: 435.197	Hydrophilic surface: 100.634

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.