MMsINC Database Search


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

MMsINC code: MMs03071203

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(c(c1)C(=O)[O-])c(ccc2C)C

InChI:

InChI=1/C18H14ClNO2/c1-10-3-4-11(2)17-16(10)14(18(21)22)9-15(20-17)12-5-7-13(19)8-6-12/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0571 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.96713	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0319516	Sterimol/B1: 2.73976	Sterimol/B2: 3.19196	Sterimol/B3: 4.01333
Sterimol/B4: 7.0965	Sterimol/L: 15.7617

Surface and Volume Properties
Accessible surface: 530.956	Positive charged surface: 223.408	Negative charged surface: 296.98	Volume: 287.125
Hydrophobic surface: 443.628	Hydrophilic surface: 87.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071202
PUBCHEM-ZINC03756521