MMsINC Database Search


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MMsINC code: MMs01412892

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O1CC1COC(c1ccccc1C)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-13-7-5-6-10-16(13)17(19-12-15-11-18-15)14-8-3-2-4-9-14/h2-10,15,17H,11-12H2,1H3/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5209 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.03438	SlogP: 3.59532	Reactive groups: 1

Topological Properties
Globularity: 0.310755	Sterimol/B1: 2.22701	Sterimol/B2: 4.45346	Sterimol/B3: 6.31421
Sterimol/B4: 6.3883	Sterimol/L: 13.0807

Surface and Volume Properties
Accessible surface: 508.341	Positive charged surface: 281.107	Negative charged surface: 227.233	Volume: 268
Hydrophobic surface: 478.662	Hydrophilic surface: 29.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.