MMsINC Database Search


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MMsINC code: MMs02225467

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1C(=CC(OC)=CC1=O)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C16H14O3/c1-18-15-11-14(19-16(17)12-15)10-6-5-9-13-7-3-2-4-8-13/h2-12H,1H3/b9-5+,10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1002 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -5.0378	SlogP: 3.227	Reactive groups: 0

Topological Properties
Globularity: 0.00215598	Sterimol/B1: 2.37425	Sterimol/B2: 2.37614	Sterimol/B3: 3.27925
Sterimol/B4: 5.5026	Sterimol/L: 18.17

Surface and Volume Properties
Accessible surface: 513.127	Positive charged surface: 289.508	Negative charged surface: 223.619	Volume: 253.75
Hydrophobic surface: 442.531	Hydrophilic surface: 70.596

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.