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MMsINC code: MMs03542225

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)CCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO4/c20-15-9-6-14(7-10-15)12-16(18(22)23)19-17(21)11-8-13-4-2-1-3-5-13/h1-7,9-10,16,20H,8,11-12H2,(H,19,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8438 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -2.93766	SlogP: 2.13684	Reactive groups: 0

Topological Properties
Globularity: 0.0631896	Sterimol/B1: 3.09246	Sterimol/B2: 3.78441	Sterimol/B3: 4.96099
Sterimol/B4: 7.42184	Sterimol/L: 15.0002

Surface and Volume Properties
Accessible surface: 581.838	Positive charged surface: 339.013	Negative charged surface: 242.825	Volume: 303.5
Hydrophobic surface: 413.072	Hydrophilic surface: 168.766

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03542226
PUBCHEM-ZINC06096125