MMsINC Database Search


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

MMsINC code: MMs02916501

Type: Neutral
Formula: C₁₄H₁₅Cl₂NO₅

SMILES:

ClCC(OC(=O)CCC(=O)Nc1cc(ccc1)C(O)=O)CCl

InChI:

InChI=1/C14H15Cl2NO5/c15-7-11(8-16)22-13(19)5-4-12(18)17-10-3-1-2-9(6-10)14(20)21/h1-3,6,11H,4-5,7-8H2,(H,17,18)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8587 kcal/mol

Physical Properties
Molecular Weight: 348.182 g/mol	logS: -3.25894	SlogP: 2.4929	Reactive groups: 1

Topological Properties
Globularity: 0.022875	Sterimol/B1: 2.88028	Sterimol/B2: 3.16479	Sterimol/B3: 3.80776
Sterimol/B4: 6.35831	Sterimol/L: 17.007

Surface and Volume Properties
Accessible surface: 581.298	Positive charged surface: 310.935	Negative charged surface: 270.364	Volume: 292.125
Hydrophobic surface: 299.856	Hydrophilic surface: 281.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02916502
PUBCHEM-ZINC02750254