MMsINC Database Search


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MMsINC code: MMs01230036

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(OC)c2OC)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C17H14O4/c1-19-14-9-8-12-13(11-6-4-3-5-7-11)10-15(18)21-16(12)17(14)20-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.477 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.64925	SlogP: 2.87179	Reactive groups: 0

Topological Properties
Globularity: 0.0696391	Sterimol/B1: 1.98684	Sterimol/B2: 3.42129	Sterimol/B3: 3.49874
Sterimol/B4: 8.91989	Sterimol/L: 13.8398

Surface and Volume Properties
Accessible surface: 510.63	Positive charged surface: 342.723	Negative charged surface: 167.907	Volume: 267.625
Hydrophobic surface: 434.511	Hydrophilic surface: 76.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.