MMsINC Database Search


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MMsINC code: MMs02996468

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

Oc1ccccc1C(=O)NC(=O)CCCCC

InChI:

InChI=1/C13H17NO3/c1-2-3-4-9-12(16)14-13(17)10-7-5-6-8-11(10)15/h5-8,15H,2-4,9H2,1H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7362 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.31116	SlogP: 2.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0131237	Sterimol/B1: 2.40514	Sterimol/B2: 2.4749	Sterimol/B3: 3.89488
Sterimol/B4: 4.54899	Sterimol/L: 17.2719

Surface and Volume Properties
Accessible surface: 494.73	Positive charged surface: 328.662	Negative charged surface: 166.068	Volume: 235.25
Hydrophobic surface: 358.745	Hydrophilic surface: 135.985

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.