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MMsINC code: MMs00869752

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)c1cc(NC(=O)CCC(O)=O)ccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8176 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.77258	SlogP: 2.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0139744	Sterimol/B1: 2.75729	Sterimol/B2: 2.91519	Sterimol/B3: 3.87873
Sterimol/B4: 6.80401	Sterimol/L: 19.3015

Surface and Volume Properties
Accessible surface: 581.745	Positive charged surface: 385.685	Negative charged surface: 196.06	Volume: 278.375
Hydrophobic surface: 377.128	Hydrophilic surface: 204.617

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

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Ions/Tautomers related molecules

MMs00869753
CHEMDIV-ZINC02024062