MMsINC Database Search


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MMsINC code: MMs02178676

Type: Tautomer
Formula: C₁₇H₂₀O₂

SMILES:

OC=1C2(CCC(C2(C)C)C=1C(=O)c1ccccc1)C

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/h4-8,12,19H,9-10H2,1-3H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.019 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.84089	SlogP: 4.1375	Reactive groups: 1

Topological Properties
Globularity: 0.18307	Sterimol/B1: 2.3649	Sterimol/B2: 3.36794	Sterimol/B3: 4.77612
Sterimol/B4: 6.20243	Sterimol/L: 12.8027

Surface and Volume Properties
Accessible surface: 460.083	Positive charged surface: 278.854	Negative charged surface: 181.229	Volume: 265.625
Hydrophobic surface: 348.723	Hydrophilic surface: 111.36

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:

Parent related molecule:

MMs02178673
MDPI-ZINC03845361