MMsINC Database Search


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MMsINC code: MMs03007545

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC(=O)NCCCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5237 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.65203	SlogP: 1.9817	Reactive groups: 0

Topological Properties
Globularity: 0.01295	Sterimol/B1: 2.37534	Sterimol/B2: 2.37611	Sterimol/B3: 3.40523
Sterimol/B4: 4.43625	Sterimol/L: 17.2241

Surface and Volume Properties
Accessible surface: 474.893	Positive charged surface: 322.137	Negative charged surface: 152.756	Volume: 220.625
Hydrophobic surface: 391.234	Hydrophilic surface: 83.659

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.