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MMsINC code: MMs01290626

Type: Tautomer
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)C(C)(C)C)CC(O)=O

InChI:

InChI=1/C14H18ClNO3/c1-14(2,3)13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1301 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -2.75573	SlogP: 3.1136	Reactive groups: 0

Topological Properties
Globularity: 0.191617	Sterimol/B1: 2.37637	Sterimol/B2: 3.44421	Sterimol/B3: 4.76109
Sterimol/B4: 8.32413	Sterimol/L: 12.9282

Surface and Volume Properties
Accessible surface: 501.453	Positive charged surface: 273.95	Negative charged surface: 227.503	Volume: 266
Hydrophobic surface: 345.768	Hydrophilic surface: 155.685

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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Parent related molecule:

MMs01290625
ENAMINE-ZINC03121467