MMsINC Database Search


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MMsINC code: MMs03546202

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O1CCCc2c1cccc2

InChI:

InChI=1/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3095 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.8209	SlogP: 2.01157	Reactive groups: 0

Topological Properties
Globularity: 0.0672389	Sterimol/B1: 2.83184	Sterimol/B2: 3.00359	Sterimol/B3: 3.16545
Sterimol/B4: 4.70671	Sterimol/L: 9.83998

Surface and Volume Properties
Accessible surface: 321.154	Positive charged surface: 216.648	Negative charged surface: 104.506	Volume: 141.375
Hydrophobic surface: 310.354	Hydrophilic surface: 10.8

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.