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MMsINC code: MMs02844543

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

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

InChI:

InChI=1/C14H18ClNO4/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7085 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -3.13018	SlogP: 2.71787	Reactive groups: 0

Topological Properties
Globularity: 0.0873348	Sterimol/B1: 2.99211	Sterimol/B2: 3.99529	Sterimol/B3: 6.14305
Sterimol/B4: 6.86887	Sterimol/L: 13.5534

Surface and Volume Properties
Accessible surface: 554.06	Positive charged surface: 313.48	Negative charged surface: 240.581	Volume: 277
Hydrophobic surface: 384.456	Hydrophilic surface: 169.604

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

MMs02844544
PUBCHEM-ZINC02002740