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MMsINC code: MMs01749426

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(CC)C(O)=O)cc1)C

InChI:

InChI=1/C15H19NO5/c1-3-10(14(18)19)6-9-13(17)16-12-7-4-11(5-8-12)15(20)21-2/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4249 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.64714	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0167676	Sterimol/B1: 2.9294	Sterimol/B2: 3.1831	Sterimol/B3: 3.46956
Sterimol/B4: 5.44175	Sterimol/L: 18.1645

Surface and Volume Properties
Accessible surface: 555.03	Positive charged surface: 384.194	Negative charged surface: 170.836	Volume: 278.875
Hydrophobic surface: 369.38	Hydrophilic surface: 185.65

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

MMs01749427
IBS-ZINC00535944