MMsINC Database Search


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MMsINC code: MMs03402192

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1ccccc1\C=C/C(=O)C

InChI:

InChI=1/C10H10O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-7,12H,1H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6854 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.84102	SlogP: 1.9944	Reactive groups: 1

Topological Properties
Globularity: 0.0849373	Sterimol/B1: 2.42008	Sterimol/B2: 3.3797	Sterimol/B3: 3.63435
Sterimol/B4: 4.69891	Sterimol/L: 10.7977

Surface and Volume Properties
Accessible surface: 355.93	Positive charged surface: 211.312	Negative charged surface: 144.618	Volume: 163
Hydrophobic surface: 290.346	Hydrophilic surface: 65.584

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.