MMsINC Database Search


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

MMsINC code: MMs02187745

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1c2c(cc(c1)C)Cc1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1567 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.67859	SlogP: 2.54139	Reactive groups: 0

Topological Properties
Globularity: 0.0261964	Sterimol/B1: 2.54512	Sterimol/B2: 3.30778	Sterimol/B3: 3.4672
Sterimol/B4: 5.62038	Sterimol/L: 13.4739

Surface and Volume Properties
Accessible surface: 437.539	Positive charged surface: 271.169	Negative charged surface: 166.37	Volume: 225.5
Hydrophobic surface: 326.88	Hydrophilic surface: 110.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.