MMsINC Database Search


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MMsINC code: MMs02552661

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1c(C)c(ccc1C=O)C

InChI:

InChI=1/C9H10O2/c1-6-3-4-8(5-10)9(11)7(6)2/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.285 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.66343	SlogP: 1.82154	Reactive groups: 1

Topological Properties
Globularity: 0.0397515	Sterimol/B1: 2.10278	Sterimol/B2: 2.64096	Sterimol/B3: 3.33229
Sterimol/B4: 5.04104	Sterimol/L: 10.1638

Surface and Volume Properties
Accessible surface: 338.05	Positive charged surface: 205.948	Negative charged surface: 132.102	Volume: 152.25
Hydrophobic surface: 239.337	Hydrophilic surface: 98.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.