MMsINC Database Search


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

MMsINC code: MMs02129819

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cccc(Cl)c1CC=1C(Oc2c(ccc(O)c2)C=1C)=O

InChI:

InChI=1/C17H12Cl2O3/c1-9-11-6-5-10(20)7-16(11)22-17(21)12(9)8-13-14(18)3-2-4-15(13)19/h2-7,20H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.4 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.04699	SlogP: 4.63417	Reactive groups: 0

Topological Properties
Globularity: 0.144657	Sterimol/B1: 2.26564	Sterimol/B2: 3.21091	Sterimol/B3: 4.6848
Sterimol/B4: 6.43408	Sterimol/L: 14.1535

Surface and Volume Properties
Accessible surface: 496.971	Positive charged surface: 229.881	Negative charged surface: 267.09	Volume: 280.25
Hydrophobic surface: 403.789	Hydrophilic surface: 93.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.