MMsINC Database Search


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

MMsINC code: MMs01360843

Type: Neutral
Formula: C₂₁H₁₄ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)C1OC1C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H14ClNO3/c22-15-7-3-1-6-13(15)17-9-10-18(25-17)20-21(26-20)19(24)14-11-23-16-8-4-2-5-12(14)16/h1-11,20-21,23H/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7223 kcal/mol

Physical Properties
Molecular Weight: 363.8 g/mol	logS: -6.92011	SlogP: 5.4996	Reactive groups: 1

Topological Properties
Globularity: 0.167581	Sterimol/B1: 2.84021	Sterimol/B2: 3.0096	Sterimol/B3: 5.3952
Sterimol/B4: 8.83699	Sterimol/L: 13.4442

Surface and Volume Properties
Accessible surface: 561.687	Positive charged surface: 301.986	Negative charged surface: 256.904	Volume: 329.25
Hydrophobic surface: 471.272	Hydrophilic surface: 90.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.