MMsINC Database Search


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MMsINC code: MMs01535684

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

o1c(ccc1C=O)C1CC1C

InChI:

InChI=1/C9H10O2/c1-6-4-8(6)9-3-2-7(5-10)11-9/h2-3,5-6,8H,4H2,1H3/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9834 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.27267	SlogP: 2.2155	Reactive groups: 1

Topological Properties
Globularity: 0.0828776	Sterimol/B1: 2.26831	Sterimol/B2: 3.72941	Sterimol/B3: 3.79655
Sterimol/B4: 3.80922	Sterimol/L: 11.8476

Surface and Volume Properties
Accessible surface: 359.766	Positive charged surface: 230.912	Negative charged surface: 128.854	Volume: 155.25
Hydrophobic surface: 268.34	Hydrophilic surface: 91.426

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.