MMsINC Database Search


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MMsINC code: MMs00465702

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

OC(c1c(cc(cc1C)C)C)c1ccccc1C

InChI:

InChI=1/C17H20O/c1-11-9-13(3)16(14(4)10-11)17(18)15-8-6-5-7-12(15)2/h5-10,17-18H,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.381 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -4.81948	SlogP: 4.09748	Reactive groups: 0

Topological Properties
Globularity: 0.216777	Sterimol/B1: 2.32831	Sterimol/B2: 3.2938	Sterimol/B3: 4.69265
Sterimol/B4: 6.95323	Sterimol/L: 12.7454

Surface and Volume Properties
Accessible surface: 447.057	Positive charged surface: 259.066	Negative charged surface: 187.991	Volume: 256.375
Hydrophobic surface: 418.37	Hydrophilic surface: 28.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.