MMsINC Database Search


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MMsINC code: MMs00904657

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CCCCNCc1ccccc1

InChI:

InChI=1/C12H17NO2/c14-12(15)8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0412 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.40668	SlogP: 2.2975	Reactive groups: 0

Topological Properties
Globularity: 0.0532268	Sterimol/B1: 2.15834	Sterimol/B2: 3.60666	Sterimol/B3: 3.69683
Sterimol/B4: 4.08967	Sterimol/L: 16.8135

Surface and Volume Properties
Accessible surface: 471.501	Positive charged surface: 315.506	Negative charged surface: 155.995	Volume: 218.875
Hydrophobic surface: 351.412	Hydrophilic surface: 120.089

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.