MMsINC Database Search


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MMsINC code: MMs02422908

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

OC1(c2c(cccc2)C(=O)c2c1cccc2)c1ccccc1C

InChI:

InChI=1/C21H16O2/c1-14-8-2-5-11-17(14)21(23)18-12-6-3-9-15(18)20(22)16-10-4-7-13-19(16)21/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.71 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.59293	SlogP: 4.13512	Reactive groups: 0

Topological Properties
Globularity: 0.354396	Sterimol/B1: 2.31816	Sterimol/B2: 3.45969	Sterimol/B3: 6.35242
Sterimol/B4: 7.64452	Sterimol/L: 11.8519

Surface and Volume Properties
Accessible surface: 501.697	Positive charged surface: 255.344	Negative charged surface: 246.353	Volume: 291.875
Hydrophobic surface: 453.867	Hydrophilic surface: 47.83

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.