MMsINC Database Search


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

MMsINC code: MMs00630124

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C18H16O5/c1-3-5-12-10-16(19)23-17-11(2)14(8-7-13(12)17)22-18(20)15-6-4-9-21-15/h4,6-10H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5371 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -6.15794	SlogP: 3.90972	Reactive groups: 0

Topological Properties
Globularity: 0.0418026	Sterimol/B1: 2.29096	Sterimol/B2: 2.88874	Sterimol/B3: 3.89482
Sterimol/B4: 7.93233	Sterimol/L: 17.2342

Surface and Volume Properties
Accessible surface: 554.231	Positive charged surface: 302.84	Negative charged surface: 251.391	Volume: 292.875
Hydrophobic surface: 429.343	Hydrophilic surface: 124.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.