MMsINC Database Search


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MMsINC code: MMs02247348

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)c1ccc(cc1)CCCN

InChI:

InChI=1/C10H13NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7,11H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1276 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.28244	SlogP: 1.27607	Reactive groups: 0

Topological Properties
Globularity: 0.0619328	Sterimol/B1: 2.41848	Sterimol/B2: 2.88456	Sterimol/B3: 3.43024
Sterimol/B4: 4.82971	Sterimol/L: 13.9273

Surface and Volume Properties
Accessible surface: 397.986	Positive charged surface: 266.58	Negative charged surface: 131.407	Volume: 181.5
Hydrophobic surface: 236.029	Hydrophilic surface: 161.957

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.