MMsINC Database Search


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

MMsINC code: MMs03547563

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC1C(O)C(O)c2c(c3c(c4c(cc3)cccc4)cc2)C1O

InChI:

InChI=1/C18H16O4/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(20)18(22)17(15)21/h1-8,15-22H/t15-,16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.214 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.42644	SlogP: 1.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0277718	Sterimol/B1: 2.91175	Sterimol/B2: 2.92348	Sterimol/B3: 4.34019
Sterimol/B4: 4.75979	Sterimol/L: 14.9137

Surface and Volume Properties
Accessible surface: 479.836	Positive charged surface: 273.187	Negative charged surface: 186.973	Volume: 272.375
Hydrophobic surface: 323.898	Hydrophilic surface: 155.938

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

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.