MMsINC Database Search


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MMsINC code: MMs02230559

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(C(OC)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H18O2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5322 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.41162	SlogP: 3.9528	Reactive groups: 0

Topological Properties
Globularity: 0.430863	Sterimol/B1: 2.12929	Sterimol/B2: 2.29232	Sterimol/B3: 6.84894
Sterimol/B4: 7.13259	Sterimol/L: 11.8506

Surface and Volume Properties
Accessible surface: 463.837	Positive charged surface: 328.725	Negative charged surface: 135.112	Volume: 257
Hydrophobic surface: 459.324	Hydrophilic surface: 4.513

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.