MMsINC Database Search


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MMsINC code: MMs02302887

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O=C(C)c1ccccc1C=C

InChI:

InChI=1/C10H10O/c1-3-9-6-4-5-7-10(9)8(2)11/h3-7H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5754 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.79384	SlogP: 2.5322	Reactive groups: 0

Topological Properties
Globularity: 0.0176237	Sterimol/B1: 2.2179	Sterimol/B2: 2.53891	Sterimol/B3: 3.304
Sterimol/B4: 5.80285	Sterimol/L: 9.81671

Surface and Volume Properties
Accessible surface: 340.336	Positive charged surface: 178.671	Negative charged surface: 161.664	Volume: 157.5
Hydrophobic surface: 270.686	Hydrophilic surface: 69.65

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.