MMsINC Database Search


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MMsINC code: MMs00505313

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2c(C3C(C(=O)C)(C3(C(=O)c3ccc(cc3)C)CC)C1=O)cccc2

InChI:

InChI=1/C22H20O4/c1-4-21(19(24)15-11-9-13(2)10-12-15)18-16-7-5-6-8-17(16)26-20(25)22(18,21)14(3)23/h5-12,18H,4H2,1-3H3/t18-,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.255 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -5.36644	SlogP: 3.86592	Reactive groups: 0

Topological Properties
Globularity: 0.308919	Sterimol/B1: 2.23756	Sterimol/B2: 3.37291	Sterimol/B3: 7.61089
Sterimol/B4: 7.75945	Sterimol/L: 14.2041

Surface and Volume Properties
Accessible surface: 566.854	Positive charged surface: 320.585	Negative charged surface: 246.27	Volume: 335.125
Hydrophobic surface: 482.037	Hydrophilic surface: 84.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.