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MMsINC code: MMs00096187

Type: Ionized
Formula: C₁₈H₁₅NO₆-2

SMILES:

O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C18H17NO6/c1-10(2)16(20)19-11-3-5-12(6-4-11)25-13-7-8-14(17(21)22)15(9-13)18(23)24/h3-10H,1-2H3,(H,19,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2443 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -4.24028	SlogP: 0.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0719444	Sterimol/B1: 2.94435	Sterimol/B2: 4.18611	Sterimol/B3: 5.11655
Sterimol/B4: 5.78767	Sterimol/L: 18.0132

Surface and Volume Properties
Accessible surface: 594.537	Positive charged surface: 288.356	Negative charged surface: 306.18	Volume: 311.75
Hydrophobic surface: 361.815	Hydrophilic surface: 232.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00096186
ASINEX-ZINC00237531