MMsINC Database Search


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MMsINC code: MMs00012868

Type: Neutral
Formula: C₉H₁₀O

SMILES:

Oc1ccccc1\C=C\C

InChI:

InChI=1/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-7,10H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8075 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.13657	SlogP: 2.4253	Reactive groups: 0

Topological Properties
Globularity: 0.0172349	Sterimol/B1: 2.33708	Sterimol/B2: 2.40941	Sterimol/B3: 3.98023
Sterimol/B4: 4.29585	Sterimol/L: 11.1256

Surface and Volume Properties
Accessible surface: 337.632	Positive charged surface: 196.848	Negative charged surface: 140.784	Volume: 147.75
Hydrophobic surface: 279.027	Hydrophilic surface: 58.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.