MMsINC Database Search


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MMsINC code: MMs02304656

Type: Ionized
Formula: C₁₄H₁₇ClNO₄-

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)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1452 kcal/mol

Physical Properties
Molecular Weight: 298.746 g/mol	logS: -4.15783	SlogP: 0.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0716439	Sterimol/B1: 2.43487	Sterimol/B2: 2.57522	Sterimol/B3: 4.83447
Sterimol/B4: 6.9848	Sterimol/L: 16.3881

Surface and Volume Properties
Accessible surface: 549.1	Positive charged surface: 287.405	Negative charged surface: 261.696	Volume: 276.5
Hydrophobic surface: 390.793	Hydrophilic surface: 158.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02304655
NCID-ZINC01668560