MMsINC Database Search


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MMsINC code: MMs00657752

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1331 kcal/mol

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

Topological Properties
Globularity: 0.0677241	Sterimol/B1: 2.22097	Sterimol/B2: 3.53256	Sterimol/B3: 3.66608
Sterimol/B4: 6.43317	Sterimol/L: 15.3837

Surface and Volume Properties
Accessible surface: 526.319	Positive charged surface: 393.699	Negative charged surface: 132.62	Volume: 305.5
Hydrophobic surface: 451.665	Hydrophilic surface: 74.654

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.