MMsINC Database Search


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MMsINC code: MMs00829644

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(O)=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8084 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.69649	SlogP: 3.49692	Reactive groups: 1

Topological Properties
Globularity: 0.0343419	Sterimol/B1: 2.83359	Sterimol/B2: 2.90846	Sterimol/B3: 4.1479
Sterimol/B4: 4.67989	Sterimol/L: 15.1213

Surface and Volume Properties
Accessible surface: 473.231	Positive charged surface: 269.091	Negative charged surface: 204.139	Volume: 240.5
Hydrophobic surface: 392.931	Hydrophilic surface: 80.3

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.