MMsINC Database Search


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

MMsINC code: MMs02502020

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₃

SMILES:

Clc1cc2Oc3c(ccc(Cl)c3)C(c2cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C20H12Cl2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0644 kcal/mol

Physical Properties
Molecular Weight: 371.219 g/mol	logS: -6.8172	SlogP: 5.9775	Reactive groups: 0

Topological Properties
Globularity: 0.368945	Sterimol/B1: 2.53711	Sterimol/B2: 6.72403	Sterimol/B3: 6.91443
Sterimol/B4: 7.3043	Sterimol/L: 11.4763

Surface and Volume Properties
Accessible surface: 562.024	Positive charged surface: 227.73	Negative charged surface: 334.293	Volume: 317
Hydrophobic surface: 487.255	Hydrophilic surface: 74.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02502021
NCID-ZINC05813212