MMsINC Database Search


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

MMsINC code: MMs03068372

Type: Ionized
Formula: C₁₇H₁₂Cl₂NO₃-

SMILES:

Clc1cc(ccc1Cl)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H13Cl2NO3/c1-23-10-3-5-15-11(7-10)12(8-16(21)22)17(20-15)9-2-4-13(18)14(19)6-9/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.333 kcal/mol

Physical Properties
Molecular Weight: 349.193 g/mol	logS: -5.88024	SlogP: 3.44267	Reactive groups: 0

Topological Properties
Globularity: 0.0413508	Sterimol/B1: 2.96831	Sterimol/B2: 3.44997	Sterimol/B3: 4.69364
Sterimol/B4: 5.72872	Sterimol/L: 17.3984

Surface and Volume Properties
Accessible surface: 553.3	Positive charged surface: 252.461	Negative charged surface: 296.065	Volume: 300.25
Hydrophobic surface: 450.197	Hydrophilic surface: 103.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03068371
PUBCHEM-ZINC03746314