MMsINC Database Search


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MMsINC code: MMs02219772

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O(CC=C)c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C16H16O/c1-2-11-17-16-10-6-9-15(13-16)12-14-7-4-3-5-8-14/h2-10,13H,1,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1139 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.04787	SlogP: 3.84217	Reactive groups: 0

Topological Properties
Globularity: 0.0928922	Sterimol/B1: 2.70122	Sterimol/B2: 3.25806	Sterimol/B3: 4.57283
Sterimol/B4: 6.33297	Sterimol/L: 14.5491

Surface and Volume Properties
Accessible surface: 485.717	Positive charged surface: 283.753	Negative charged surface: 201.965	Volume: 244.25
Hydrophobic surface: 417.979	Hydrophilic surface: 67.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.