MMsINC Database Search


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MMsINC code: MMs00622798

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

O(C(C(=O)c1cc(C)c(cc1)C)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H20O3/c1-16-13-14-20(15-17(16)2)21(24)22(18-9-5-3-6-10-18)26-23(25)19-11-7-4-8-12-19/h3-15,22H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.007 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -6.5816	SlogP: 5.17994	Reactive groups: 0

Topological Properties
Globularity: 0.114143	Sterimol/B1: 2.76479	Sterimol/B2: 3.53524	Sterimol/B3: 5.2828
Sterimol/B4: 7.49894	Sterimol/L: 17.1714

Surface and Volume Properties
Accessible surface: 624.318	Positive charged surface: 335.22	Negative charged surface: 289.098	Volume: 348.25
Hydrophobic surface: 565.744	Hydrophilic surface: 58.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.