MMsINC Database Search


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

MMsINC code: MMs02091503

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1C=C(C(=O)c2cc(O)c(O)cc12)c1ccc(O)cc1

InChI:

InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4512 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -3.17343	SlogP: 2.4196	Reactive groups: 1

Topological Properties
Globularity: 0.027977	Sterimol/B1: 2.097	Sterimol/B2: 2.73415	Sterimol/B3: 3.47185
Sterimol/B4: 4.86733	Sterimol/L: 15.4692

Surface and Volume Properties
Accessible surface: 468.759	Positive charged surface: 259.637	Negative charged surface: 209.122	Volume: 234.75
Hydrophobic surface: 291.251	Hydrophilic surface: 177.508

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.