MMsINC Database Search


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

MMsINC code: MMs01584048

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)c1cc2CCCc2cc1)=O

InChI:

InChI=1/C18H16O4/c19-16-6-2-5-15(10-16)18(21)22-11-17(20)14-8-7-12-3-1-4-13(12)9-14/h2,5-10,19H,1,3-4,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1601 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.86493	SlogP: 2.92054	Reactive groups: 0

Topological Properties
Globularity: 0.0080952	Sterimol/B1: 2.55689	Sterimol/B2: 2.68644	Sterimol/B3: 2.82375
Sterimol/B4: 5.99675	Sterimol/L: 18.6378

Surface and Volume Properties
Accessible surface: 555.493	Positive charged surface: 332.413	Negative charged surface: 223.079	Volume: 282.625
Hydrophobic surface: 431.251	Hydrophilic surface: 124.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.