MMsINC Database Search


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MMsINC code: MMs00465703

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.435 kcal/mol

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

Topological Properties
Globularity: 0.22026	Sterimol/B1: 1.969	Sterimol/B2: 4.32905	Sterimol/B3: 4.50054
Sterimol/B4: 6.81957	Sterimol/L: 12.5789

Surface and Volume Properties
Accessible surface: 461.739	Positive charged surface: 278.581	Negative charged surface: 183.158	Volume: 257.625
Hydrophobic surface: 439.698	Hydrophilic surface: 22.041

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.