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MMsINC code: MMs02304655

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

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

InChI:

InChI=1/C14H18ClNO4/c1-9(2)7-12(14(18)19)16-13(17)8-20-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7352 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -3.89738	SlogP: 2.3343	Reactive groups: 0

Topological Properties
Globularity: 0.0779775	Sterimol/B1: 2.45574	Sterimol/B2: 2.90983	Sterimol/B3: 4.05178
Sterimol/B4: 7.47864	Sterimol/L: 16.8222

Surface and Volume Properties
Accessible surface: 552.873	Positive charged surface: 300.444	Negative charged surface: 252.429	Volume: 276
Hydrophobic surface: 380.044	Hydrophilic surface: 172.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02304656
NCID-ZINC01668560