MMsINC Database Search


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MMsINC code: MMs02875423

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCc1ccccc1-c1ccccc1CCCO

InChI:

InChI=1/C16H18O2/c17-11-5-8-13-6-1-3-9-15(13)16-10-4-2-7-14(16)12-18/h1-4,6-7,9-10,17-18H,5,8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3083 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.61654	SlogP: 3.03717	Reactive groups: 0

Topological Properties
Globularity: 0.437377	Sterimol/B1: 4.06753	Sterimol/B2: 4.51257	Sterimol/B3: 5.06472
Sterimol/B4: 6.04403	Sterimol/L: 11.8986

Surface and Volume Properties
Accessible surface: 471.986	Positive charged surface: 314.882	Negative charged surface: 156.278	Volume: 252.5
Hydrophobic surface: 364.948	Hydrophilic surface: 107.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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.