MMsINC Database Search


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MMsINC code: MMs03292319

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCCNC(=O)Cc1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-15-9-5-8-13-12(14)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7324 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.93689	SlogP: 1.38177	Reactive groups: 0

Topological Properties
Globularity: 0.0515763	Sterimol/B1: 2.56604	Sterimol/B2: 3.62204	Sterimol/B3: 3.62514
Sterimol/B4: 3.83987	Sterimol/L: 16.892

Surface and Volume Properties
Accessible surface: 472.307	Positive charged surface: 354.384	Negative charged surface: 117.924	Volume: 220.875
Hydrophobic surface: 419.031	Hydrophilic surface: 53.276

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.