MMsINC Database Search


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

MMsINC code: MMs01526898

Type: Neutral
Formula: C₂₁H₁₅Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C21H15Cl2NO2/c22-16-9-4-5-12(19(16)23)11-13-6-3-8-15-18(21(25)26)14-7-1-2-10-17(14)24-20(13)15/h1-2,4-5,7,9-11H,3,6,8H2,(H,25,26)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9497 kcal/mol

Physical Properties
Molecular Weight: 384.262 g/mol	logS: -6.4022	SlogP: 6.11667	Reactive groups: 0

Topological Properties
Globularity: 0.046982	Sterimol/B1: 3.12682	Sterimol/B2: 3.54333	Sterimol/B3: 4.07088
Sterimol/B4: 6.92688	Sterimol/L: 16.2362

Surface and Volume Properties
Accessible surface: 588.915	Positive charged surface: 275.433	Negative charged surface: 308.075	Volume: 336.875
Hydrophobic surface: 490.78	Hydrophilic surface: 98.135

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

MMs01526899
ENAMINE-ZINC03885015