MMsINC Database Search


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MMsINC code: MMs02901840

Type: Ionized
Formula: C₁₈H₁₆NO₄-

SMILES:

O(CC)c1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C18H17NO4/c1-2-23-16-11-7-6-10-14(16)12-15(18(21)22)19-17(20)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20)(H,21,22)/p-1/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.171 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.50416	SlogP: 1.6061	Reactive groups: 0

Topological Properties
Globularity: 0.33813	Sterimol/B1: 2.09425	Sterimol/B2: 4.07865	Sterimol/B3: 6.91596
Sterimol/B4: 8.68389	Sterimol/L: 13.5969

Surface and Volume Properties
Accessible surface: 579.507	Positive charged surface: 312.659	Negative charged surface: 266.848	Volume: 300
Hydrophobic surface: 443.617	Hydrophilic surface: 135.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02901839
PUBCHEM-ZINC02565344