MMsINC Database Search


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

MMsINC code: MMs03932733

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccccc1C(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C17H12ClNO3/c1-19-13-9-5-3-7-11(13)16(21)14(17(19)22)15(20)10-6-2-4-8-12(10)18/h2-9,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.015 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.62641	SlogP: 3.4684	Reactive groups: 1

Topological Properties
Globularity: 0.100865	Sterimol/B1: 2.0273	Sterimol/B2: 3.38787	Sterimol/B3: 4.72498
Sterimol/B4: 7.17333	Sterimol/L: 14.6967

Surface and Volume Properties
Accessible surface: 500.1	Positive charged surface: 258.199	Negative charged surface: 241.901	Volume: 276.375
Hydrophobic surface: 424.673	Hydrophilic surface: 75.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.