MMsINC Database Search


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MMsINC code: MMs00292088

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1c2c(C(=CC1=O)c1ccccc1)c(O)cc(c2)C

InChI:

InChI=1/C16H12O3/c1-10-7-13(17)16-12(11-5-3-2-4-6-11)9-15(18)19-14(16)8-10/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6825 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.66046	SlogP: 2.86861	Reactive groups: 0

Topological Properties
Globularity: 0.0749416	Sterimol/B1: 2.72636	Sterimol/B2: 3.12202	Sterimol/B3: 3.61266
Sterimol/B4: 7.46055	Sterimol/L: 13.3533

Surface and Volume Properties
Accessible surface: 452.107	Positive charged surface: 252.813	Negative charged surface: 199.295	Volume: 237
Hydrophobic surface: 364.898	Hydrophilic surface: 87.209

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.