MMsINC Database Search


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MMsINC code: MMs02351754

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)CNCc1ccccc1)C

InChI:

InChI=1/C10H13NO2/c1-13-10(12)8-11-7-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.824 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.53355	SlogP: 1.2156	Reactive groups: 1

Topological Properties
Globularity: 0.0854554	Sterimol/B1: 2.26335	Sterimol/B2: 3.62372	Sterimol/B3: 3.68978
Sterimol/B4: 4.15603	Sterimol/L: 14.4396

Surface and Volume Properties
Accessible surface: 415.599	Positive charged surface: 287.45	Negative charged surface: 128.149	Volume: 185.25
Hydrophobic surface: 349.551	Hydrophilic surface: 66.048

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.