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MMsINC code: MMs00849295

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CC(O)CNC(=O)c1ccccc1C(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C18H19NO5/c1-12-5-4-6-14(9-12)24-11-13(20)10-19-17(21)15-7-2-3-8-16(15)18(22)23/h2-9,13,20H,10-11H2,1H3,(H,19,21)(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7349 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.61651	SlogP: 1.86292	Reactive groups: 0

Topological Properties
Globularity: 0.0333731	Sterimol/B1: 2.48935	Sterimol/B2: 3.59451	Sterimol/B3: 4.36627
Sterimol/B4: 5.9749	Sterimol/L: 19.2982

Surface and Volume Properties
Accessible surface: 608.203	Positive charged surface: 372.118	Negative charged surface: 236.085	Volume: 311.375
Hydrophobic surface: 441.727	Hydrophilic surface: 166.476

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00849296
CHEMDIV-ZINC00303588