MMsINC Database Search


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MMsINC code: MMs02902851

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1cccc(N)c1C)CC

InChI:

InChI=1/C10H13NO2/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h4-6H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7343 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.97517	SlogP: 1.75392	Reactive groups: 0

Topological Properties
Globularity: 0.0209004	Sterimol/B1: 2.42608	Sterimol/B2: 2.58189	Sterimol/B3: 4.35966
Sterimol/B4: 4.45926	Sterimol/L: 13.0424

Surface and Volume Properties
Accessible surface: 395.315	Positive charged surface: 268.968	Negative charged surface: 126.347	Volume: 182.625
Hydrophobic surface: 293.754	Hydrophilic surface: 101.561

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.