MMsINC Database Search


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MMsINC code: MMs02896405

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O1C(C1C)c1ccccc1

InChI:

InChI=1/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4279 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.97713	SlogP: 2.2419	Reactive groups: 1

Topological Properties
Globularity: 0.0654623	Sterimol/B1: 2.63584	Sterimol/B2: 3.36238	Sterimol/B3: 3.53112
Sterimol/B4: 3.89628	Sterimol/L: 11.1365

Surface and Volume Properties
Accessible surface: 338.067	Positive charged surface: 197.24	Negative charged surface: 140.827	Volume: 146.125
Hydrophobic surface: 320.113	Hydrophilic surface: 17.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.