MMsINC Database Search


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MMsINC code: MMs02091229

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(C(=O)C=C1c1cc(OC)ccc1)c(O)ccc2

InChI:

InChI=1/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0351 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.00493778	Sterimol/B1: 2.37063	Sterimol/B2: 2.3792	Sterimol/B3: 3.06211
Sterimol/B4: 6.01428	Sterimol/L: 14.9982

Surface and Volume Properties
Accessible surface: 483.712	Positive charged surface: 294.092	Negative charged surface: 189.62	Volume: 246.375
Hydrophobic surface: 393.681	Hydrophilic surface: 90.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.