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MMsINC code: MMs00848046

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H15NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8941 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -1.48367	SlogP: 1.9903	Reactive groups: 0

Topological Properties
Globularity: 0.0661425	Sterimol/B1: 2.3482	Sterimol/B2: 4.57788	Sterimol/B3: 4.7608
Sterimol/B4: 4.80835	Sterimol/L: 16.1973

Surface and Volume Properties
Accessible surface: 504.853	Positive charged surface: 307.535	Negative charged surface: 197.318	Volume: 259.5
Hydrophobic surface: 278.271	Hydrophilic surface: 226.582

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00848047
CHEMDIV-ZINC00264385