MMsINC Database Search


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MMsINC code: MMs02288496

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(Cc1ccccc1)CCOCc1ccccc1

InChI:

InChI=1/C16H18O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8859 kcal/mol

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

Topological Properties
Globularity: 0.0872907	Sterimol/B1: 2.50789	Sterimol/B2: 3.09174	Sterimol/B3: 3.74132
Sterimol/B4: 7.10842	Sterimol/L: 14.4752

Surface and Volume Properties
Accessible surface: 541.181	Positive charged surface: 349.205	Negative charged surface: 191.976	Volume: 257.125
Hydrophobic surface: 521.161	Hydrophilic surface: 20.02

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.