MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00013905

Type: Ionized
Formula: C₁₄H₁₆Cl₂NO₄-

SMILES:

Clc1cc(ccc1Cl)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6552 kcal/mol

Physical Properties
Molecular Weight: 333.191 g/mol	logS: -4.3758	SlogP: 2.17907	Reactive groups: 0

Topological Properties
Globularity: 0.179363	Sterimol/B1: 3.93836	Sterimol/B2: 3.99775	Sterimol/B3: 5.3682
Sterimol/B4: 7.36097	Sterimol/L: 11.5788

Surface and Volume Properties
Accessible surface: 522.383	Positive charged surface: 251.584	Negative charged surface: 270.799	Volume: 287.375
Hydrophobic surface: 366.909	Hydrophilic surface: 155.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00013904
ACROSORGANICS-ZINC02517124