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MMsINC code: MMs03155324

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C18H19NO4/c20-17(7-4-8-18(21)22)19-15-9-11-16(12-10-15)23-13-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0091 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.3667	SlogP: 3.7254	Reactive groups: 0

Topological Properties
Globularity: 0.025371	Sterimol/B1: 3.0214	Sterimol/B2: 3.26834	Sterimol/B3: 3.59085
Sterimol/B4: 5.12609	Sterimol/L: 21.4702

Surface and Volume Properties
Accessible surface: 611.241	Positive charged surface: 374.641	Negative charged surface: 236.6	Volume: 305.125
Hydrophobic surface: 460.848	Hydrophilic surface: 150.393

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

MMs03155325
PUBCHEM-ZINC04681518