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MMsINC code: MMs00577020

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

OC(=O)c1ccccc1NC(=O)CCC(C(C)C)C(O)=O

InChI:

InChI=1/C15H19NO5/c1-9(2)10(14(18)19)7-8-13(17)16-12-6-4-3-5-11(12)15(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0577 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.75003	SlogP: 2.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0717907	Sterimol/B1: 3.51397	Sterimol/B2: 4.34999	Sterimol/B3: 4.53774
Sterimol/B4: 4.75554	Sterimol/L: 15.7669

Surface and Volume Properties
Accessible surface: 535.236	Positive charged surface: 342.564	Negative charged surface: 192.672	Volume: 275.125
Hydrophobic surface: 302.859	Hydrophilic surface: 232.377

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

MMs00577021
CHEMBLOCK-ZINC04751915