MMsINC Database Search


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MMsINC code: MMs03214898

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(cc(OCC=C(C)C)c3occc23)C=CC1=O

InChI:

InChI=1/C16H14O4/c1-10(2)5-7-18-13-9-11-3-4-14(17)20-15(11)12-6-8-19-16(12)13/h3-6,8-9H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3504 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -5.42374	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.0265558	Sterimol/B1: 2.30781	Sterimol/B2: 3.69663	Sterimol/B3: 3.76271
Sterimol/B4: 7.52511	Sterimol/L: 15.3859

Surface and Volume Properties
Accessible surface: 508.205	Positive charged surface: 282.362	Negative charged surface: 219.594	Volume: 255.875
Hydrophobic surface: 406.773	Hydrophilic surface: 101.432

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.