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MMsINC code: MMs00023643

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)C(NC(C(O)=O)C)CCc1ccccc1)CC

InChI:

InChI=1/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5293 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.44705	SlogP: 1.61357	Reactive groups: 0

Topological Properties
Globularity: 0.0882667	Sterimol/B1: 2.21668	Sterimol/B2: 3.33718	Sterimol/B3: 3.6385
Sterimol/B4: 11.1881	Sterimol/L: 14.0299

Surface and Volume Properties
Accessible surface: 549.317	Positive charged surface: 355.794	Negative charged surface: 193.522	Volume: 278.75
Hydrophobic surface: 390.283	Hydrophilic surface: 159.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00023644
ALFAAESAR-ZINC02557974