MMsINC Database Search


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MMsINC code: MMs02315898

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)CNCCc1ccccc1

InChI:

InChI=1/C10H13NO2/c12-10(13)8-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8863 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.18269	SlogP: 0.90327	Reactive groups: 0

Topological Properties
Globularity: 0.062093	Sterimol/B1: 2.25413	Sterimol/B2: 3.60939	Sterimol/B3: 3.66316
Sterimol/B4: 3.74148	Sterimol/L: 14.458

Surface and Volume Properties
Accessible surface: 409.169	Positive charged surface: 258.625	Negative charged surface: 150.544	Volume: 182.75
Hydrophobic surface: 288.736	Hydrophilic surface: 120.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.