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MMsINC code: MMs00741332

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

o1cccc1\C=C(/NC(=O)c1ccc(OCCCC)cc1)\C(=O)[O-]

InChI:

InChI=1/C18H19NO5/c1-2-3-10-23-14-8-6-13(7-9-14)17(20)19-16(18(21)22)12-15-5-4-11-24-15/h4-9,11-12H,2-3,10H2,1H3,(H,19,20)(H,21,22)/p-1/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9308 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -4.97272	SlogP: 1.9793	Reactive groups: 0

Topological Properties
Globularity: 0.015553	Sterimol/B1: 2.72538	Sterimol/B2: 3.32675	Sterimol/B3: 3.62743
Sterimol/B4: 5.8955	Sterimol/L: 20.7354

Surface and Volume Properties
Accessible surface: 627.725	Positive charged surface: 342.727	Negative charged surface: 284.998	Volume: 314.625
Hydrophobic surface: 488.08	Hydrophilic surface: 139.645

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:

MMs00741331
CHEMBRIDGE-ZINC02918285