MMsINC Database Search


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

MMsINC code: MMs02187855

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1CC2(O)C(c3cc(O)c(O)cc3C2)c2c1cc(O)cc2

InChI:

InChI=1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.255 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.15707	SlogP: 1.61487	Reactive groups: 0

Topological Properties
Globularity: 0.0693012	Sterimol/B1: 2.58466	Sterimol/B2: 3.23056	Sterimol/B3: 3.50252
Sterimol/B4: 7.12756	Sterimol/L: 13.7202

Surface and Volume Properties
Accessible surface: 470.88	Positive charged surface: 303.481	Negative charged surface: 167.399	Volume: 251.75
Hydrophobic surface: 281.825	Hydrophilic surface: 189.055

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.