MMsINC Database Search


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MMsINC code: MMs00695062

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

Oc1ccc(cc1)C(CC)(CC)c1ccc(O)cc1

InChI:

InChI=1/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6138 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.83824	SlogP: 4.2039	Reactive groups: 0

Topological Properties
Globularity: 0.281242	Sterimol/B1: 2.18141	Sterimol/B2: 2.4221	Sterimol/B3: 4.89097
Sterimol/B4: 7.23448	Sterimol/L: 12.753

Surface and Volume Properties
Accessible surface: 483.022	Positive charged surface: 306.225	Negative charged surface: 176.797	Volume: 264.875
Hydrophobic surface: 339.83	Hydrophilic surface: 143.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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.