MMsINC Database Search


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MMsINC code: MMs03000137

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=C(C(CC)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18O/c1-3-17(2,15-12-8-5-9-13-15)16(18)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9027 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -4.43792	SlogP: 4.2372	Reactive groups: 0

Topological Properties
Globularity: 0.357203	Sterimol/B1: 2.21096	Sterimol/B2: 2.49551	Sterimol/B3: 4.88458
Sterimol/B4: 8.0778	Sterimol/L: 11.0445

Surface and Volume Properties
Accessible surface: 454.97	Positive charged surface: 261.634	Negative charged surface: 193.336	Volume: 254.5
Hydrophobic surface: 396.965	Hydrophilic surface: 58.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.