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MMsINC code: MMs02687640

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(c1ccccc1OC)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C18H19NO5/c1-23-15-5-2-3-6-16(15)24-14-11-9-13(10-12-14)19-17(20)7-4-8-18(21)22/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4445 kcal/mol

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

Topological Properties
Globularity: 0.0476994	Sterimol/B1: 2.4675	Sterimol/B2: 2.65602	Sterimol/B3: 5.12791
Sterimol/B4: 5.85451	Sterimol/L: 20.1955

Surface and Volume Properties
Accessible surface: 612.101	Positive charged surface: 409.98	Negative charged surface: 202.121	Volume: 311.25
Hydrophobic surface: 459.849	Hydrophilic surface: 152.252

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

MMs02687641
PUBCHEM-ZINC00466657