MMsINC Database Search


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

MMsINC code: MMs03223503

Type: Tautomer
Formula: C₂₁H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1c1c2c(cc(C)c1C)cccc2

InChI:

InChI=1/C21H16O2/c1-12-11-14-7-3-4-8-15(14)18(13(12)2)19-20(22)16-9-5-6-10-17(16)21(19)23/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.621 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -6.67319	SlogP: 4.61944	Reactive groups: 0

Topological Properties
Globularity: 0.105606	Sterimol/B1: 3.85119	Sterimol/B2: 4.09985	Sterimol/B3: 4.12499
Sterimol/B4: 6.72788	Sterimol/L: 13.998

Surface and Volume Properties
Accessible surface: 498.888	Positive charged surface: 259.119	Negative charged surface: 233.161	Volume: 293.125
Hydrophobic surface: 426.78	Hydrophilic surface: 72.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs03223502
PUBCHEM-ZINC05200142