MMsINC Database Search


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MMsINC code: MMs02564169

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCc1cc(ccc1C)C)c2C

InChI:

InChI=1/C23H20O3/c1-14-8-9-15(2)17(12-14)13-25-21-11-10-19-18-6-4-5-7-20(18)23(24)26-22(19)16(21)3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.713 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -7.61815	SlogP: 5.65686	Reactive groups: 0

Topological Properties
Globularity: 0.00911714	Sterimol/B1: 2.2071	Sterimol/B2: 2.24804	Sterimol/B3: 2.80689
Sterimol/B4: 7.6026	Sterimol/L: 18.3662

Surface and Volume Properties
Accessible surface: 605.504	Positive charged surface: 335.304	Negative charged surface: 260.647	Volume: 343.75
Hydrophobic surface: 547.928	Hydrophilic surface: 57.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.