MMsINC Database Search


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MMsINC code: MMs02217984

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(C=CC1=O)c(c1c(occ1)c2O)CC=C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4135 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -5.98679	SlogP: 3.57927	Reactive groups: 0

Topological Properties
Globularity: 0.103246	Sterimol/B1: 2.46373	Sterimol/B2: 4.54325	Sterimol/B3: 5.24403
Sterimol/B4: 6.01426	Sterimol/L: 12.843

Surface and Volume Properties
Accessible surface: 476.944	Positive charged surface: 262.376	Negative charged surface: 209.66	Volume: 254.625
Hydrophobic surface: 338.136	Hydrophilic surface: 138.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.