MMsINC Database Search


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

MMsINC code: MMs02276595

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(C3=C(CCCC3C)C1=O)ccc1c2cccc1O

InChI:

InChI=1/C18H16O3/c1-10-4-2-6-14-16(10)13-9-8-11-12(5-3-7-15(11)19)17(13)21-18(14)20/h3,5,7-10,19H,2,4,6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7214 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -6.0779	SlogP: 4.038	Reactive groups: 0

Topological Properties
Globularity: 0.0476745	Sterimol/B1: 2.36184	Sterimol/B2: 2.39192	Sterimol/B3: 4.42883
Sterimol/B4: 7.28502	Sterimol/L: 14.1831

Surface and Volume Properties
Accessible surface: 482.074	Positive charged surface: 299.949	Negative charged surface: 170.194	Volume: 265
Hydrophobic surface: 367.374	Hydrophilic surface: 114.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.