MMsINC Database Search


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MMsINC code: MMs03482759

Type: Neutral
Formula: C₂₁H₁₄O₂

SMILES:

O(C)c1c2c3c4c(cc2)c(O)ccc4ccc3c2c1cccc2

InChI:

InChI=1/C21H14O2/c1-23-21-15-5-3-2-4-13(15)14-8-6-12-7-11-18(22)16-9-10-17(21)20(14)19(12)16/h2-11,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.096 kcal/mol

Physical Properties
Molecular Weight: 298.341 g/mol	logS: -8.03633	SlogP: 5.4514	Reactive groups: 0

Topological Properties
Globularity: 0.0191849	Sterimol/B1: 2.07821	Sterimol/B2: 2.44608	Sterimol/B3: 3.16152
Sterimol/B4: 8.35769	Sterimol/L: 14.2806

Surface and Volume Properties
Accessible surface: 496.572	Positive charged surface: 272.653	Negative charged surface: 181.444	Volume: 288.25
Hydrophobic surface: 443.677	Hydrophilic surface: 52.895

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: 0

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Ions/Tautomers related molecules: no related molecules available.