MMsINC Database Search


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

MMsINC code: MMs02657586

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(cc(cc2CC(OC)=O)C)C(=O)C=C1c1ccoc1

InChI:

InChI=1/C17H14O5/c1-10-5-12(7-16(19)20-2)17-13(6-10)14(18)8-15(22-17)11-3-4-21-9-11/h3-6,8-9H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1821 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -5.06426	SlogP: 2.91969	Reactive groups: 1

Topological Properties
Globularity: 0.0737872	Sterimol/B1: 3.1537	Sterimol/B2: 3.2379	Sterimol/B3: 4.5715
Sterimol/B4: 8.23813	Sterimol/L: 14.0858

Surface and Volume Properties
Accessible surface: 517.773	Positive charged surface: 293.033	Negative charged surface: 224.741	Volume: 276.5
Hydrophobic surface: 429.2	Hydrophilic surface: 88.573

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.