MMsINC Database Search


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MMsINC code: MMs02573379

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(O)=C1c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.493 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.73484	SlogP: 4.95854	Reactive groups: 1

Topological Properties
Globularity: 0.0693942	Sterimol/B1: 3.08724	Sterimol/B2: 3.64436	Sterimol/B3: 4.59082
Sterimol/B4: 5.07863	Sterimol/L: 15.2434

Surface and Volume Properties
Accessible surface: 542.365	Positive charged surface: 305.199	Negative charged surface: 227.683	Volume: 304.5
Hydrophobic surface: 464.562	Hydrophilic surface: 77.803

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.