MMsINC Database Search


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MMsINC code: MMs02169773

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccccc1

InChI:

InChI=1/C19H12O3/c20-13-6-8-15-17(10-13)22-18-11-14(21)7-9-16(18)19(15)12-4-2-1-3-5-12/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.56 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -5.3662	SlogP: 3.42659	Reactive groups: 1

Topological Properties
Globularity: 0.0841936	Sterimol/B1: 2.19706	Sterimol/B2: 3.3918	Sterimol/B3: 3.4459
Sterimol/B4: 9.7685	Sterimol/L: 12.679

Surface and Volume Properties
Accessible surface: 498.339	Positive charged surface: 265.92	Negative charged surface: 227.94	Volume: 269
Hydrophobic surface: 397.215	Hydrophilic surface: 101.124

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.