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MMsINC code: MMs00013910

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

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

InChI:

InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(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)=44.3527 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -3.38106	SlogP: 2.86037	Reactive groups: 0

Topological Properties
Globularity: 0.132133	Sterimol/B1: 3.11906	Sterimol/B2: 3.97559	Sterimol/B3: 5.58494
Sterimol/B4: 7.03598	Sterimol/L: 12.5987

Surface and Volume Properties
Accessible surface: 540.899	Positive charged surface: 293.168	Negative charged surface: 247.731	Volume: 274.625
Hydrophobic surface: 372.492	Hydrophilic surface: 168.407

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

MMs00013911
ACROSORGANICS-ZINC02522583