MMsINC Database Search


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

MMsINC code: MMs02266792

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O(C)C12C3=C(C(CC1)C(OC)=C2)C(=O)c1c(C3=O)c(O)ccc1

InChI:

InChI=1/C18H16O5/c1-22-12-8-18(23-2)7-6-9(12)14-15(18)17(21)13-10(16(14)20)4-3-5-11(13)19/h3-5,8-9,19H,6-7H2,1-2H3/t9-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.402 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.49916	SlogP: 2.4069	Reactive groups: 1

Topological Properties
Globularity: 0.155315	Sterimol/B1: 2.31539	Sterimol/B2: 2.87439	Sterimol/B3: 6.13509
Sterimol/B4: 7.20831	Sterimol/L: 13.5685

Surface and Volume Properties
Accessible surface: 510.545	Positive charged surface: 361.84	Negative charged surface: 148.706	Volume: 283
Hydrophobic surface: 386.507	Hydrophilic surface: 124.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.