MMsINC Database Search


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MMsINC code: MMs02154419

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)NCCC(C)C)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-10(2)8-9-13-12(14)15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9952 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -3.13168	SlogP: 2.8211	Reactive groups: 0

Topological Properties
Globularity: 0.0356954	Sterimol/B1: 2.81641	Sterimol/B2: 3.05258	Sterimol/B3: 3.07073
Sterimol/B4: 4.4489	Sterimol/L: 15.7933

Surface and Volume Properties
Accessible surface: 466.318	Positive charged surface: 304.216	Negative charged surface: 162.102	Volume: 217.125
Hydrophobic surface: 363.862	Hydrophilic surface: 102.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.