MMsINC Database Search


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MMsINC code: MMs02546918

Type: Neutral
Formula: C₁₃H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1871 kcal/mol

Physical Properties
Molecular Weight: 285.727 g/mol	logS: -3.31959	SlogP: 3.0859	Reactive groups: 0

Topological Properties
Globularity: 0.113316	Sterimol/B1: 1.969	Sterimol/B2: 4.21654	Sterimol/B3: 5.40793
Sterimol/B4: 5.70858	Sterimol/L: 14.2829

Surface and Volume Properties
Accessible surface: 514.565	Positive charged surface: 273.184	Negative charged surface: 241.381	Volume: 258.625
Hydrophobic surface: 345.034	Hydrophilic surface: 169.531

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02546919
OAKWOOD-ZINC02580918