MMsINC Database Search


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MMsINC code: MMs02674093

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C10H13NO2/c1-7-5-4-6-8(2)9(7)11-10(12)13-3/h4-6H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6865 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.98473	SlogP: 2.48174	Reactive groups: 0

Topological Properties
Globularity: 0.0770394	Sterimol/B1: 2.32167	Sterimol/B2: 2.3632	Sterimol/B3: 3.47374
Sterimol/B4: 6.75863	Sterimol/L: 12.014

Surface and Volume Properties
Accessible surface: 390.67	Positive charged surface: 266.982	Negative charged surface: 123.689	Volume: 183.75
Hydrophobic surface: 344.648	Hydrophilic surface: 46.022

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.