MMsINC Database Search


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MMsINC code: MMs02617783

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

o1c2c(cc(O)c3c2cccc3)c(C(=O)c2ccc(cc2)C)c1C

InChI:

InChI=1/C21H16O3/c1-12-7-9-14(10-8-12)20(23)19-13(2)24-21-16-6-4-3-5-15(16)18(22)11-17(19)21/h3-11,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6265 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -7.20626	SlogP: 5.13944	Reactive groups: 0

Topological Properties
Globularity: 0.110991	Sterimol/B1: 2.51001	Sterimol/B2: 3.54925	Sterimol/B3: 6.07143
Sterimol/B4: 7.05153	Sterimol/L: 16.3973

Surface and Volume Properties
Accessible surface: 568.803	Positive charged surface: 300.889	Negative charged surface: 253.271	Volume: 305.875
Hydrophobic surface: 487.479	Hydrophilic surface: 81.324

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.