MMsINC Database Search


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

MMsINC code: MMs02269266

Type: Neutral
Formula: C₁₉H₁₁ClO₂

SMILES:

ClC1=C(Oc2c(cccc2)C1=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H11ClO2/c20-17-18(21)15-9-3-4-11-16(15)22-19(17)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7839 kcal/mol

Physical Properties
Molecular Weight: 306.748 g/mol	logS: -7.2572	SlogP: 5.1314	Reactive groups: 1

Topological Properties
Globularity: 0.0663474	Sterimol/B1: 2.5476	Sterimol/B2: 2.97456	Sterimol/B3: 3.78923
Sterimol/B4: 7.40669	Sterimol/L: 14.4196

Surface and Volume Properties
Accessible surface: 505.028	Positive charged surface: 232.953	Negative charged surface: 261.506	Volume: 278.375
Hydrophobic surface: 466.973	Hydrophilic surface: 38.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.