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MMsINC code: MMs03139271

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(c1c(cccc1C)C)c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C18H19NO4/c1-12-4-3-5-13(2)18(12)23-15-8-6-14(7-9-15)19-16(20)10-11-17(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2563 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.4503	SlogP: 3.89904	Reactive groups: 0

Topological Properties
Globularity: 0.0605903	Sterimol/B1: 2.32315	Sterimol/B2: 3.8312	Sterimol/B3: 4.02438
Sterimol/B4: 7.24406	Sterimol/L: 18.681

Surface and Volume Properties
Accessible surface: 577.347	Positive charged surface: 357.752	Negative charged surface: 219.595	Volume: 301.25
Hydrophobic surface: 436.751	Hydrophilic surface: 140.596

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

MMs03139272
PUBCHEM-ZINC04593194