MMsINC Database Search


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MMsINC code: MMs02746988

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(COC)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H18O2/c1-17-13-16(18-2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.58 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.41162	SlogP: 3.5345	Reactive groups: 0

Topological Properties
Globularity: 0.393319	Sterimol/B1: 2.04706	Sterimol/B2: 4.2091	Sterimol/B3: 5.15937
Sterimol/B4: 8.3931	Sterimol/L: 12.0088

Surface and Volume Properties
Accessible surface: 467.628	Positive charged surface: 334.333	Negative charged surface: 133.295	Volume: 253.125
Hydrophobic surface: 459.997	Hydrophilic surface: 7.631

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

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.