MMsINC Database Search


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

MMsINC code: MMs02172455

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(cccc2CC(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C16H12O4/c1-19-14(17)9-10-5-4-7-12-15(18)11-6-2-3-8-13(11)20-16(10)12/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1763 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.44984	SlogP: 2.73877	Reactive groups: 1

Topological Properties
Globularity: 0.0762539	Sterimol/B1: 2.14567	Sterimol/B2: 2.60416	Sterimol/B3: 4.24553
Sterimol/B4: 8.17717	Sterimol/L: 13.4986

Surface and Volume Properties
Accessible surface: 487.049	Positive charged surface: 306.797	Negative charged surface: 180.252	Volume: 248.5
Hydrophobic surface: 410.339	Hydrophilic surface: 76.71

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:

Ions/Tautomers related molecules: no related molecules available.