MMsINC Database Search


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MMsINC code: MMs01637009

Type: Tautomer
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)NCCCC

InChI:

InChI=1/C13H18N2O3/c1-2-3-8-14-13(18)15-9-10-4-6-11(7-5-10)12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.96603 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.38583	SlogP: 2.2505	Reactive groups: 1

Topological Properties
Globularity: 0.046088	Sterimol/B1: 2.22434	Sterimol/B2: 3.61068	Sterimol/B3: 3.80406
Sterimol/B4: 5.25067	Sterimol/L: 18.4108

Surface and Volume Properties
Accessible surface: 525.279	Positive charged surface: 358.826	Negative charged surface: 166.453	Volume: 247.75
Hydrophobic surface: 327.909	Hydrophilic surface: 197.37

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01637008
ENAMINE-ZINC05712659