MMsINC Database Search


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MMsINC code: MMs00007639

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2cc(OC)ccc2C=C(C(=O)c2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0133 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.93022	SlogP: 2.8805	Reactive groups: 1

Topological Properties
Globularity: 0.0476709	Sterimol/B1: 2.5677	Sterimol/B2: 3.68503	Sterimol/B3: 4.40817
Sterimol/B4: 4.71671	Sterimol/L: 16.7862

Surface and Volume Properties
Accessible surface: 503.818	Positive charged surface: 277.589	Negative charged surface: 226.229	Volume: 259.75
Hydrophobic surface: 410.632	Hydrophilic surface: 93.186

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.