MMsINC Database Search


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MMsINC code: MMs00657754

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C)c1ccc2c(CCC=3C4=CCC(O)C4(CCC2=3)C)c1C

InChI:

InChI=1/C20H24O2/c1-12-13-4-5-16-15(14(13)6-8-18(12)22-3)10-11-20(2)17(16)7-9-19(20)21/h6-8,19,21H,4-5,9-11H2,1-3H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3844 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -3.63484	SlogP: 4.19449	Reactive groups: 0

Topological Properties
Globularity: 0.0567126	Sterimol/B1: 2.23487	Sterimol/B2: 3.26364	Sterimol/B3: 3.38858
Sterimol/B4: 6.39944	Sterimol/L: 16.3461

Surface and Volume Properties
Accessible surface: 527.047	Positive charged surface: 396.158	Negative charged surface: 130.889	Volume: 305.5
Hydrophobic surface: 452.018	Hydrophilic surface: 75.029

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

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.