MMsINC Database Search


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

MMsINC code: MMs03547890

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC1C(O)C(O)c2c(c3c(cc4c(c3)cccc4)cc2)C1O

InChI:

InChI=1/C18H16O4/c19-15-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)14(12)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)=112.836 kcal/mol

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

Topological Properties
Globularity: 0.04548	Sterimol/B1: 3.16579	Sterimol/B2: 3.6499	Sterimol/B3: 4.13681
Sterimol/B4: 5.13629	Sterimol/L: 14.9622

Surface and Volume Properties
Accessible surface: 498.357	Positive charged surface: 278.393	Negative charged surface: 198.679	Volume: 274.875
Hydrophobic surface: 336.649	Hydrophilic surface: 161.708

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.