MMsINC Database Search


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

MMsINC code: MMs02232503

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

OC1(CC2=C(CC1O)C(=O)c1c(C2=O)c(O)ccc1O)C

InChI:

InChI=1/C15H14O6/c1-15(21)5-7-6(4-10(15)18)13(19)11-8(16)2-3-9(17)12(11)14(7)20/h2-3,10,16-18,21H,4-5H2,1H3/t10-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7519 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.77945	SlogP: 0.6791	Reactive groups: 1

Topological Properties
Globularity: 0.0651282	Sterimol/B1: 3.4374	Sterimol/B2: 3.56843	Sterimol/B3: 3.8094
Sterimol/B4: 5.29425	Sterimol/L: 13.6451

Surface and Volume Properties
Accessible surface: 464.285	Positive charged surface: 305.015	Negative charged surface: 159.27	Volume: 249.5
Hydrophobic surface: 232.188	Hydrophilic surface: 232.097

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.