MMsINC Database Search


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MMsINC code: MMs00277297

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5032 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.62559	SlogP: 2.2251	Reactive groups: 0

Topological Properties
Globularity: 0.0143565	Sterimol/B1: 2.37533	Sterimol/B2: 2.37661	Sterimol/B3: 3.72731
Sterimol/B4: 4.4701	Sterimol/L: 16.8826

Surface and Volume Properties
Accessible surface: 464.409	Positive charged surface: 333.301	Negative charged surface: 131.108	Volume: 219.5
Hydrophobic surface: 388.282	Hydrophilic surface: 76.127

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.