MMsINC Database Search


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

MMsINC code: MMs01526982

Type: Neutral
Formula: C₂₀H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)\C=C/1\CCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C20H14ClNO2/c21-14-8-5-12(6-9-14)11-13-7-10-16-18(20(23)24)15-3-1-2-4-17(15)22-19(13)16/h1-6,8-9,11H,7,10H2,(H,23,24)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2265 kcal/mol

Physical Properties
Molecular Weight: 335.79 g/mol	logS: -5.15269	SlogP: 5.07317	Reactive groups: 0

Topological Properties
Globularity: 0.0283243	Sterimol/B1: 2.79123	Sterimol/B2: 3.37323	Sterimol/B3: 3.62797
Sterimol/B4: 6.63083	Sterimol/L: 17.6222

Surface and Volume Properties
Accessible surface: 571.978	Positive charged surface: 275.225	Negative charged surface: 291.622	Volume: 307.125
Hydrophobic surface: 464.118	Hydrophilic surface: 107.86

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01526983
ENAMINE-ZINC03885071