MMsINC Database Search


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MMsINC code: MMs02635042

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C)C(=O)c1ccccc1

InChI:

InChI=1/C18H20O2/c1-12-10-14(16(19)13-8-6-5-7-9-13)17(20)15(11-12)18(2,3)4/h5-11,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7389 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.27579	SlogP: 4.22912	Reactive groups: 0

Topological Properties
Globularity: 0.163816	Sterimol/B1: 2.2393	Sterimol/B2: 3.75112	Sterimol/B3: 4.66353
Sterimol/B4: 8.27638	Sterimol/L: 13.6484

Surface and Volume Properties
Accessible surface: 515.919	Positive charged surface: 305.518	Negative charged surface: 210.401	Volume: 281.375
Hydrophobic surface: 414.277	Hydrophilic surface: 101.642

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

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.