MMsINC Database Search


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MMsINC code: MMs02243454

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)c1ncccc1)CCCCCC

InChI:

InChI=1/C12H17NO2/c1-2-3-4-7-10-15-12(14)11-8-5-6-9-13-11/h5-6,8-9H,2-4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.457 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.73603	SlogP: 2.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0156066	Sterimol/B1: 2.37502	Sterimol/B2: 2.37537	Sterimol/B3: 3.62679
Sterimol/B4: 4.50423	Sterimol/L: 17.1265

Surface and Volume Properties
Accessible surface: 477.76	Positive charged surface: 343.254	Negative charged surface: 134.506	Volume: 219
Hydrophobic surface: 392.615	Hydrophilic surface: 85.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.