MMsINC Database Search


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

MMsINC code: MMs02091392

Type: Neutral
Formula: C₁₆H₁₁ClO₂

SMILES:

Clc1ccccc1C=1C(Oc2c(cccc2)C=1C)=O

InChI:

InChI=1/C16H11ClO2/c1-10-11-6-3-5-9-14(11)19-16(18)15(10)12-7-2-4-8-13(12)17/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6233 kcal/mol

Physical Properties
Molecular Weight: 270.715 g/mol	logS: -5.61318	SlogP: 4.1897	Reactive groups: 0

Topological Properties
Globularity: 0.0828244	Sterimol/B1: 2.13899	Sterimol/B2: 2.66286	Sterimol/B3: 5.04933
Sterimol/B4: 6.16106	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 458.906	Positive charged surface: 210.943	Negative charged surface: 247.963	Volume: 247.75
Hydrophobic surface: 406.654	Hydrophilic surface: 52.252

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.