MMsINC Database Search


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MMsINC code: MMs00089158

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)CCCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C13H15NO3/c15-12(6-3-7-13(16)17)14-9-8-10-4-1-2-5-11(10)14/h1-2,4-5H,3,6-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7857 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.6263	SlogP: 1.83057	Reactive groups: 0

Topological Properties
Globularity: 0.0231981	Sterimol/B1: 2.37972	Sterimol/B2: 2.38138	Sterimol/B3: 2.61384
Sterimol/B4: 6.66868	Sterimol/L: 14.6785

Surface and Volume Properties
Accessible surface: 459.114	Positive charged surface: 296.448	Negative charged surface: 162.666	Volume: 226.75
Hydrophobic surface: 325.275	Hydrophilic surface: 133.839

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

MMs00089159
ASINEX-ZINC00192759