MMsINC Database Search


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

MMsINC code: MMs00735505

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2c(C=C(C(Oc3cc(ccc3)C)=O)C1=O)cccc2

InChI:

InChI=1/C17H12O4/c1-11-5-4-7-13(9-11)20-16(18)14-10-12-6-2-3-8-15(12)21-17(14)19/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4074 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -5.39501	SlogP: 2.90302	Reactive groups: 0

Topological Properties
Globularity: 0.0564929	Sterimol/B1: 2.31185	Sterimol/B2: 2.44674	Sterimol/B3: 4.22211
Sterimol/B4: 5.88001	Sterimol/L: 16.3401

Surface and Volume Properties
Accessible surface: 508.844	Positive charged surface: 272.479	Negative charged surface: 236.365	Volume: 261
Hydrophobic surface: 423.117	Hydrophilic surface: 85.727

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.