MMsINC Database Search


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MMsINC code: MMs00585195

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1c2c(C=C(c3ccc(OC)cc3)C1=O)cccc2

InChI:

InChI=1/C16H12O3/c1-18-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)19-16(14)17/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9809 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.59887	SlogP: 3.1548	Reactive groups: 0

Topological Properties
Globularity: 0.0369498	Sterimol/B1: 3.15059	Sterimol/B2: 3.20163	Sterimol/B3: 3.28446
Sterimol/B4: 4.678	Sterimol/L: 16.3461

Surface and Volume Properties
Accessible surface: 475.245	Positive charged surface: 283.058	Negative charged surface: 192.187	Volume: 242.5
Hydrophobic surface: 409.239	Hydrophilic surface: 66.006

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

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Ions/Tautomers related molecules: no related molecules available.