MMsINC Database Search


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MMsINC code: MMs02841776

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCCCC)c1ccccc1C(=O)N

InChI:

InChI=1/C12H17NO2/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,2-3,6,9H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5471 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -3.2468	SlogP: 2.3545	Reactive groups: 0

Topological Properties
Globularity: 0.0186279	Sterimol/B1: 2.3768	Sterimol/B2: 2.38295	Sterimol/B3: 4.81273
Sterimol/B4: 4.93452	Sterimol/L: 14.5582

Surface and Volume Properties
Accessible surface: 453.18	Positive charged surface: 314.059	Negative charged surface: 139.122	Volume: 215.625
Hydrophobic surface: 335.038	Hydrophilic surface: 118.142

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.