MMsINC Database Search


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MMsINC code: MMs02338144

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

OC(C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H24O2/c1-13(2)15-5-9-17(10-6-15)19(21)20(22)18-11-7-16(8-12-18)14(3)4/h5-14,19,21H,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6793 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -6.26387	SlogP: 4.9452	Reactive groups: 0

Topological Properties
Globularity: 0.0917998	Sterimol/B1: 2.49293	Sterimol/B2: 2.60528	Sterimol/B3: 4.83003
Sterimol/B4: 7.72841	Sterimol/L: 16.0864

Surface and Volume Properties
Accessible surface: 580.578	Positive charged surface: 356.209	Negative charged surface: 224.369	Volume: 318.5
Hydrophobic surface: 428.308	Hydrophilic surface: 152.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.