MMsINC Database Search


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MMsINC code: MMs02921973

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC)C(=O)NCCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.59232 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.19828	SlogP: 2.36527	Reactive groups: 0

Topological Properties
Globularity: 0.0567761	Sterimol/B1: 2.44192	Sterimol/B2: 3.2903	Sterimol/B3: 4.02706
Sterimol/B4: 4.41951	Sterimol/L: 16.8747

Surface and Volume Properties
Accessible surface: 475.413	Positive charged surface: 321.409	Negative charged surface: 154.005	Volume: 220
Hydrophobic surface: 385.595	Hydrophilic surface: 89.818

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.