MMsINC Database Search


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MMsINC code: MMs02741889

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(C=C(C(C=C)(C)C)C1=O)cc1c(occ1)c2

InChI:

InChI=1/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6571 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -6.26141	SlogP: 3.9474	Reactive groups: 0

Topological Properties
Globularity: 0.0569249	Sterimol/B1: 2.34419	Sterimol/B2: 3.92422	Sterimol/B3: 4.276
Sterimol/B4: 4.96103	Sterimol/L: 14.8625

Surface and Volume Properties
Accessible surface: 467.984	Positive charged surface: 255.625	Negative charged surface: 206.376	Volume: 244.875
Hydrophobic surface: 345.828	Hydrophilic surface: 122.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.