MMsINC Database Search


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MMsINC code: MMs03539043

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)CCNC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C13H18N2O4/c14-12(17)6-5-11(13(18)19)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,15-16H,5-8H2,(H2,14,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6588 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.18299	SlogP: 0.24297	Reactive groups: 0

Topological Properties
Globularity: 0.0457457	Sterimol/B1: 2.79686	Sterimol/B2: 3.56348	Sterimol/B3: 4.89651
Sterimol/B4: 5.28714	Sterimol/L: 15.8849

Surface and Volume Properties
Accessible surface: 522.241	Positive charged surface: 339.516	Negative charged surface: 182.725	Volume: 252.125
Hydrophobic surface: 265.913	Hydrophilic surface: 256.328

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.