MMsINC Database Search


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

MMsINC code: MMs02893598

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2CC)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H14ClNO2/c1-2-11-4-3-5-14-15(18(21)22)10-16(20-17(11)14)12-6-8-13(19)9-7-12/h3-10H,2H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2167 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -6.00843	SlogP: 3.48107	Reactive groups: 0

Topological Properties
Globularity: 0.0574706	Sterimol/B1: 2.12473	Sterimol/B2: 2.52653	Sterimol/B3: 3.98647
Sterimol/B4: 9.42368	Sterimol/L: 15.3632

Surface and Volume Properties
Accessible surface: 528.98	Positive charged surface: 234.188	Negative charged surface: 285.948	Volume: 288.75
Hydrophobic surface: 412.804	Hydrophilic surface: 116.176

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:

MMs02893597
PUBCHEM-ZINC02525984