MMsINC Database Search


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MMsINC code: MMs02687628

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(c1ccc(NC(=O)CCCC(O)=O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5/c1-23-14-9-11-16(12-10-14)24-15-7-5-13(6-8-15)19-17(20)3-2-4-18(21)22/h5-12H,2-4H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3703 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.38151	SlogP: 3.6809	Reactive groups: 0

Topological Properties
Globularity: 0.0317758	Sterimol/B1: 2.09686	Sterimol/B2: 2.70384	Sterimol/B3: 4.08693
Sterimol/B4: 6.04416	Sterimol/L: 21.378

Surface and Volume Properties
Accessible surface: 613.586	Positive charged surface: 406.888	Negative charged surface: 206.698	Volume: 310.75
Hydrophobic surface: 461.298	Hydrophilic surface: 152.288

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

MMs02687629
PUBCHEM-ZINC00466522