MMsINC Database Search


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MMsINC code: MMs00021468

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)CCC

InChI:

InChI=1/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7488 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.01647	SlogP: 1.8356	Reactive groups: 0

Topological Properties
Globularity: 0.0141934	Sterimol/B1: 2.37485	Sterimol/B2: 2.37665	Sterimol/B3: 3.56366
Sterimol/B4: 4.21208	Sterimol/L: 14.3278

Surface and Volume Properties
Accessible surface: 409.491	Positive charged surface: 275.536	Negative charged surface: 133.955	Volume: 180.625
Hydrophobic surface: 286.731	Hydrophilic surface: 122.76

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.