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MMsINC code: MMs03864697

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(c1cc(ccc1C)C)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C19H21NO4/c1-13-6-7-14(2)17(12-13)24-16-10-8-15(9-11-16)20-18(21)4-3-5-19(22)23/h6-12H,3-5H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1671 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.96552	SlogP: 4.28914	Reactive groups: 0

Topological Properties
Globularity: 0.0511413	Sterimol/B1: 2.00176	Sterimol/B2: 3.90422	Sterimol/B3: 4.28351
Sterimol/B4: 7.45476	Sterimol/L: 19.7384

Surface and Volume Properties
Accessible surface: 623.397	Positive charged surface: 397.696	Negative charged surface: 225.702	Volume: 320.5
Hydrophobic surface: 482.584	Hydrophilic surface: 140.813

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03864698
PUBCHEM-ZINC06814146