MMsINC Database Search


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MMsINC code: MMs02825693

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O(C)c1ccccc1C=C

InChI:

InChI=1/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.895 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.2185	SlogP: 2.3382	Reactive groups: 0

Topological Properties
Globularity: 0.016972	Sterimol/B1: 2.37267	Sterimol/B2: 2.37644	Sterimol/B3: 2.56199
Sterimol/B4: 5.96462	Sterimol/L: 9.64553

Surface and Volume Properties
Accessible surface: 338.161	Positive charged surface: 212.567	Negative charged surface: 125.594	Volume: 147.625
Hydrophobic surface: 295.486	Hydrophilic surface: 42.675

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.