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MMsINC code: MMs00482593

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5152 kcal/mol

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

Topological Properties
Globularity: 0.0414495	Sterimol/B1: 2.62318	Sterimol/B2: 3.21985	Sterimol/B3: 4.18369
Sterimol/B4: 8.1606	Sterimol/L: 18.7428

Surface and Volume Properties
Accessible surface: 607.312	Positive charged surface: 364.468	Negative charged surface: 242.844	Volume: 298.25
Hydrophobic surface: 309.379	Hydrophilic surface: 297.933

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

MMs00482594
BACHEM-ZINC01731769