MMsINC Database Search


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

MMsINC code: MMs00618266

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2cc(OC(CC)C(OCC)=O)ccc2C=CC1=O

InChI:

InChI=1/C15H16O5/c1-3-12(15(17)18-4-2)19-11-7-5-10-6-8-14(16)20-13(10)9-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7913 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.08574	SlogP: 2.3393	Reactive groups: 0

Topological Properties
Globularity: 0.121243	Sterimol/B1: 2.48441	Sterimol/B2: 3.98835	Sterimol/B3: 5.5424
Sterimol/B4: 5.79774	Sterimol/L: 16.0252

Surface and Volume Properties
Accessible surface: 516.845	Positive charged surface: 312.174	Negative charged surface: 204.671	Volume: 258.875
Hydrophobic surface: 366.594	Hydrophilic surface: 150.251

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

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.