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MMsINC code: MMs00741331

Type: Neutral
Formula: C₁₈H₁₉NO₅

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)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6045 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.71227	SlogP: 3.314	Reactive groups: 0

Topological Properties
Globularity: 0.00828932	Sterimol/B1: 2.82261	Sterimol/B2: 2.92506	Sterimol/B3: 3.63599
Sterimol/B4: 5.92034	Sterimol/L: 20.6319

Surface and Volume Properties
Accessible surface: 623.3	Positive charged surface: 369.227	Negative charged surface: 254.073	Volume: 312.125
Hydrophobic surface: 486.002	Hydrophilic surface: 137.298

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00741332
CHEMBRIDGE-ZINC02918285