MMsINC Database Search


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MMsINC code: MMs03345851

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

o1c(ccc1\C=C\C(=O)c1ccccc1)CO

InChI:

InChI=1/C14H12O3/c15-10-13-7-6-12(17-13)8-9-14(16)11-4-2-1-3-5-11/h1-9,15H,10H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3047 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.63902	SlogP: 2.9344	Reactive groups: 1

Topological Properties
Globularity: 0.0091119	Sterimol/B1: 2.24861	Sterimol/B2: 2.87619	Sterimol/B3: 3.04989
Sterimol/B4: 5.81007	Sterimol/L: 14.5942

Surface and Volume Properties
Accessible surface: 477.996	Positive charged surface: 259.102	Negative charged surface: 218.895	Volume: 223.5
Hydrophobic surface: 371.451	Hydrophilic surface: 106.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.