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MMsINC code: MMs02178677

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O=C1/C(/C2CCC1(C)C2(C)C)=C(\O)/c1ccccc1

InChI:

InChI=1/C17H20O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3/b14-13+/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2622 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.84089	SlogP: 3.9809	Reactive groups: 1

Topological Properties
Globularity: 0.175804	Sterimol/B1: 3.55615	Sterimol/B2: 3.99295	Sterimol/B3: 4.39819
Sterimol/B4: 4.73267	Sterimol/L: 12.905

Surface and Volume Properties
Accessible surface: 470.474	Positive charged surface: 297.967	Negative charged surface: 172.507	Volume: 265.125
Hydrophobic surface: 367.857	Hydrophilic surface: 102.617

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

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

MMs02178678
MDPI-ZINC03845362