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MMsINC code: MMs03804754

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC(O)=O)C(=O)NCC(O)=O

InChI:

InChI=1/C15H18N2O7/c18-12(19)7-6-11(14(22)16-8-13(20)21)17-15(23)24-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,22)(H,17,23)(H,18,19)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4117 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -1.85577	SlogP: 0.6134	Reactive groups: 0

Topological Properties
Globularity: 0.0414249	Sterimol/B1: 2.62062	Sterimol/B2: 3.21977	Sterimol/B3: 4.18323
Sterimol/B4: 8.16119	Sterimol/L: 18.7427

Surface and Volume Properties
Accessible surface: 608.042	Positive charged surface: 366.594	Negative charged surface: 241.448	Volume: 298.25
Hydrophobic surface: 309.558	Hydrophilic surface: 298.484

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03804755
PUBCHEM-ZINC06575091