MMsINC Database Search


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MMsINC code: MMs02178673

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2204 kcal/mol

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

Topological Properties
Globularity: 0.193788	Sterimol/B1: 3.57111	Sterimol/B2: 3.90975	Sterimol/B3: 4.30498
Sterimol/B4: 5.04375	Sterimol/L: 13.0159

Surface and Volume Properties
Accessible surface: 467.797	Positive charged surface: 297.258	Negative charged surface: 170.539	Volume: 265.625
Hydrophobic surface: 366.139	Hydrophilic surface: 101.658

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02178675
MDPI-ZINC03845361