MMsINC Database Search


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MMsINC code: MMs03732432

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1ccccc1\C=C\C(O)C

InChI:

InChI=1/C10H12O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-8,11-12H,1H3/b7-6+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6826 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.62698	SlogP: 1.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0566601	Sterimol/B1: 2.44641	Sterimol/B2: 3.77325	Sterimol/B3: 4.16353
Sterimol/B4: 4.5971	Sterimol/L: 12.2544

Surface and Volume Properties
Accessible surface: 383.181	Positive charged surface: 234.734	Negative charged surface: 148.447	Volume: 171.125
Hydrophobic surface: 259.985	Hydrophilic surface: 123.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.