MMsINC Database Search


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MMsINC code: MMs00010721

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O(CC=C)c1ccccc1

InChI:

InChI=1/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.245 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.93149	SlogP: 2.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0281715	Sterimol/B1: 2.097	Sterimol/B2: 3.05584	Sterimol/B3: 3.75671
Sterimol/B4: 4.00222	Sterimol/L: 12.2638

Surface and Volume Properties
Accessible surface: 346.298	Positive charged surface: 196.719	Negative charged surface: 149.579	Volume: 149.875
Hydrophobic surface: 278.56	Hydrophilic surface: 67.738

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.