MMsINC Database Search


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MMsINC code: MMs02110705

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(CC=C)c1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C14H12O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h2-8,10H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6217 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.81548	SlogP: 3.2171	Reactive groups: 1

Topological Properties
Globularity: 0.0151357	Sterimol/B1: 2.13226	Sterimol/B2: 3.09204	Sterimol/B3: 4.23929
Sterimol/B4: 4.72941	Sterimol/L: 14.5399

Surface and Volume Properties
Accessible surface: 430.421	Positive charged surface: 242.67	Negative charged surface: 177.844	Volume: 215.75
Hydrophobic surface: 314.752	Hydrophilic surface: 115.669

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.