MMsINC Database Search


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MMsINC code: MMs02310405

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(N)CCCC(N)C(=O)c1ccccc1

InChI:

InChI=1/C13H18N2O3/c14-10(7-4-8-11(15)13(17)18)12(16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,14-15H2,(H,17,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1226 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.67366	SlogP: 0.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0855152	Sterimol/B1: 2.44153	Sterimol/B2: 3.29599	Sterimol/B3: 3.54713
Sterimol/B4: 6.7484	Sterimol/L: 15.0224

Surface and Volume Properties
Accessible surface: 494.625	Positive charged surface: 306.785	Negative charged surface: 187.84	Volume: 245.5
Hydrophobic surface: 267.993	Hydrophilic surface: 226.632

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02310406
NCID-ZINC01675031