MMsINC Database Search


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

MMsINC code: MMs00701708

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H18ClNO3/c1-16-23(25(29)30-15-22(28)17-11-13-19(26)14-12-17)20-9-5-6-10-21(20)27-24(16)18-7-3-2-4-8-18/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.105 kcal/mol

Physical Properties
Molecular Weight: 415.876 g/mol	logS: -7.74434	SlogP: 5.90332	Reactive groups: 0

Topological Properties
Globularity: 0.049359	Sterimol/B1: 3.09427	Sterimol/B2: 4.10332	Sterimol/B3: 4.73057
Sterimol/B4: 8.76997	Sterimol/L: 20.3227

Surface and Volume Properties
Accessible surface: 688.489	Positive charged surface: 323.213	Negative charged surface: 358.244	Volume: 386.25
Hydrophobic surface: 605.315	Hydrophilic surface: 83.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.