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MMsINC code: MMs03213311

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

O1C(\C=C\C(O)C)C(Nc2ccc(cc2)C(O)=O)CC1=O

InChI:

InChI=1/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+/t9-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7637 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.22016	SlogP: 1.4178	Reactive groups: 0

Topological Properties
Globularity: 0.0645115	Sterimol/B1: 2.50188	Sterimol/B2: 2.59389	Sterimol/B3: 3.87773
Sterimol/B4: 8.33651	Sterimol/L: 15.7145

Surface and Volume Properties
Accessible surface: 521.574	Positive charged surface: 309.426	Negative charged surface: 212.148	Volume: 271.5
Hydrophobic surface: 270.138	Hydrophilic surface: 251.436

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03213312
PUBCHEM-ZINC05141660