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MMsINC code: MMs00468650

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1O)\C=C\C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17NO5/c1-24-15-11-12(7-9-14(15)20)8-10-16(21)19-17(18(22)23)13-5-3-2-4-6-13/h2-11,17,20H,1H3,(H,19,21)(H,22,23)/p-1/b10-8+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3179 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -3.74945	SlogP: 1.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0842144	Sterimol/B1: 1.969	Sterimol/B2: 4.44794	Sterimol/B3: 5.04742
Sterimol/B4: 6.84456	Sterimol/L: 16.5495

Surface and Volume Properties
Accessible surface: 592.102	Positive charged surface: 335.944	Negative charged surface: 256.158	Volume: 306.375
Hydrophobic surface: 425.808	Hydrophilic surface: 166.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00468649
AURORAFEINCHEMIE-ZINC04090892