MMsINC Database Search


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MMsINC code: MMs02175813

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

O=C/1C=CCC\C\1=C/c1ccccc1

InChI:

InChI=1/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,5-7,9-10H,4,8H2/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2252 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -2.93715	SlogP: 2.9891	Reactive groups: 1

Topological Properties
Globularity: 0.100858	Sterimol/B1: 3.22901	Sterimol/B2: 3.24293	Sterimol/B3: 3.24788
Sterimol/B4: 4.50391	Sterimol/L: 12.2789

Surface and Volume Properties
Accessible surface: 394.613	Positive charged surface: 219.999	Negative charged surface: 174.614	Volume: 194.25
Hydrophobic surface: 335.463	Hydrophilic surface: 59.15

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.