MMsINC Database Search


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MMsINC code: MMs00586371

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O(C)c1cc(ccc1O)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H12O4/c1-21-15-9-10(6-7-14(15)18)8-13-16(19)11-4-2-3-5-12(11)17(13)20/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2344 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.11528	SlogP: 2.8634	Reactive groups: 1

Topological Properties
Globularity: 0.0451871	Sterimol/B1: 2.24075	Sterimol/B2: 2.91995	Sterimol/B3: 3.99894
Sterimol/B4: 6.06176	Sterimol/L: 15.6194

Surface and Volume Properties
Accessible surface: 499.812	Positive charged surface: 305.398	Negative charged surface: 194.414	Volume: 260.625
Hydrophobic surface: 373.606	Hydrophilic surface: 126.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.