MMsINC Database Search


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

MMsINC code: MMs00013571

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

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

InChI:

InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5642 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -3.20151	SlogP: 3.476	Reactive groups: 0

Topological Properties
Globularity: 0.149939	Sterimol/B1: 3.33632	Sterimol/B2: 3.99212	Sterimol/B3: 4.7199
Sterimol/B4: 8.37482	Sterimol/L: 12.8972

Surface and Volume Properties
Accessible surface: 540.143	Positive charged surface: 302.088	Negative charged surface: 238.055	Volume: 274.625
Hydrophobic surface: 365.428	Hydrophilic surface: 174.715

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00013572
ACROSORGANICS-ZINC02389149