MMsINC Database Search


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MMsINC code: MMs00823063

Type: Ionized
Formula: C₁₅H₁₉ClNO₄-

SMILES:

Clc1ccc(OC(C(=O)NC(C(C)C)C(=O)[O-])(C)C)cc1

InChI:

InChI=1/C15H20ClNO4/c1-9(2)12(13(18)19)17-14(20)15(3,4)21-11-7-5-10(16)6-8-11/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8996 kcal/mol

Physical Properties
Molecular Weight: 312.773 g/mol	logS: -3.98358	SlogP: 1.3881	Reactive groups: 0

Topological Properties
Globularity: 0.143232	Sterimol/B1: 2.20202	Sterimol/B2: 4.36794	Sterimol/B3: 5.58813
Sterimol/B4: 6.10667	Sterimol/L: 15.2354

Surface and Volume Properties
Accessible surface: 543.705	Positive charged surface: 277.164	Negative charged surface: 266.542	Volume: 293.625
Hydrophobic surface: 386.983	Hydrophilic surface: 156.722

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:

MMs00823062
CHEMBRIDGE-ZINC04990909