MMsINC Database Search


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MMsINC code: MMs00700589

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)CCCCC(=O)c1cc(ccc1N)C

InChI:

InChI=1/C13H17NO3/c1-9-6-7-11(14)10(8-9)12(15)4-2-3-5-13(16)17/h6-8H,2-5,14H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0093 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.04781	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0169428	Sterimol/B1: 2.0313	Sterimol/B2: 2.44692	Sterimol/B3: 2.50958
Sterimol/B4: 7.49582	Sterimol/L: 15.8722

Surface and Volume Properties
Accessible surface: 478.007	Positive charged surface: 320.614	Negative charged surface: 157.393	Volume: 232.25
Hydrophobic surface: 306.035	Hydrophilic surface: 171.972

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00700590
CHEMBRIDGE-ZINC02026149