MMsINC Database Search


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MMsINC code: MMs02328989

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O(C(=O)C=C)c1ccccc1C

InChI:

InChI=1/C10H10O2/c1-3-10(11)12-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.396 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.38774	SlogP: 2.08642	Reactive groups: 0

Topological Properties
Globularity: 0.0756592	Sterimol/B1: 2.31402	Sterimol/B2: 2.64205	Sterimol/B3: 3.35143
Sterimol/B4: 6.08999	Sterimol/L: 12.273

Surface and Volume Properties
Accessible surface: 367.021	Positive charged surface: 195.394	Negative charged surface: 171.627	Volume: 169.375
Hydrophobic surface: 296.892	Hydrophilic surface: 70.129

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.