MMsINC Database Search


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MMsINC code: MMs00629983

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

O(C(C(=O)c1ccc(cc1)C)c1ccccc1)C(=O)c1ccccc1C

InChI:

InChI=1/C23H20O3/c1-16-12-14-18(15-13-16)21(24)22(19-9-4-3-5-10-19)26-23(25)20-11-7-6-8-17(20)2/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)=111.404 kcal/mol

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

Topological Properties
Globularity: 0.141461	Sterimol/B1: 2.46948	Sterimol/B2: 3.66424	Sterimol/B3: 4.84991
Sterimol/B4: 8.19802	Sterimol/L: 17.3673

Surface and Volume Properties
Accessible surface: 618.476	Positive charged surface: 343.465	Negative charged surface: 275.011	Volume: 346.75
Hydrophobic surface: 573.66	Hydrophilic surface: 44.816

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.