MMsINC Database Search


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MMsINC code: MMs00724958

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C12H17NO3/c1-2-9-16-11-5-3-10(4-6-11)12(15)13-7-8-14/h3-6,14H,2,7-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1553 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.90783	SlogP: 1.1975	Reactive groups: 0

Topological Properties
Globularity: 0.0180106	Sterimol/B1: 2.5185	Sterimol/B2: 2.79719	Sterimol/B3: 2.80477
Sterimol/B4: 6.24931	Sterimol/L: 16.2507

Surface and Volume Properties
Accessible surface: 482.756	Positive charged surface: 339.085	Negative charged surface: 143.671	Volume: 224.125
Hydrophobic surface: 360.118	Hydrophilic surface: 122.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.