MMsINC Database Search


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MMsINC code: MMs02219689

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C(c1ccc(cc1)CC=C)c1ccccc1

InChI:

InChI=1/C16H14O/c1-2-6-13-9-11-15(12-10-13)16(17)14-7-4-3-5-8-14/h2-5,7-12H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4195 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.9293	SlogP: 3.64607	Reactive groups: 0

Topological Properties
Globularity: 0.0453465	Sterimol/B1: 2.35568	Sterimol/B2: 3.05934	Sterimol/B3: 4.07671
Sterimol/B4: 5.42953	Sterimol/L: 14.9494

Surface and Volume Properties
Accessible surface: 465.816	Positive charged surface: 254.827	Negative charged surface: 210.989	Volume: 237
Hydrophobic surface: 381.688	Hydrophilic surface: 84.128

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.