MMsINC Database Search


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MMsINC code: MMs02544155

Type: Ionized
Formula: C₁₄H₁₇ClNO₅-

SMILES:

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

InChI:

InChI=1/C14H18ClNO5/c1-14(2,3)21-13(20)16-10(12(18)19)11(17)8-4-6-9(15)7-5-8/h4-7,10-11,17H,1-3H3,(H,16,20)(H,18,19)/p-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.56 kcal/mol

Physical Properties
Molecular Weight: 314.745 g/mol	logS: -3.3775	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.197237	Sterimol/B1: 3.54179	Sterimol/B2: 3.77928	Sterimol/B3: 5.56789
Sterimol/B4: 7.16724	Sterimol/L: 11.534

Surface and Volume Properties
Accessible surface: 519.811	Positive charged surface: 269.857	Negative charged surface: 249.954	Volume: 281
Hydrophobic surface: 334.814	Hydrophilic surface: 184.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02544154
OAKWOOD-ZINC02518281