MMsINC Database Search


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MMsINC code: MMs02217094

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)C1N(CCCC1)C(=O)c1ccccc1

InChI:

InChI=1/C13H15NO3/c15-12(10-6-2-1-3-7-10)14-9-5-4-8-11(14)13(16)17/h1-3,6-7,11H,4-5,8-9H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.077 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.17501	SlogP: 1.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0964065	Sterimol/B1: 2.98837	Sterimol/B2: 3.07854	Sterimol/B3: 4.27112
Sterimol/B4: 5.51512	Sterimol/L: 12.3313

Surface and Volume Properties
Accessible surface: 432.381	Positive charged surface: 273.531	Negative charged surface: 158.851	Volume: 221.375
Hydrophobic surface: 332.79	Hydrophilic surface: 99.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02217095
NCID-ZINC00445181