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MMsINC code: MMs03099857

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

OC(=O)c1cc(ccc1)CNCc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c18-15(19)13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(8-12)16(20)21/h1-8,17H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6471 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.83208	SlogP: 2.9056	Reactive groups: 0

Topological Properties
Globularity: 0.099273	Sterimol/B1: 2.497	Sterimol/B2: 3.01354	Sterimol/B3: 4.22954
Sterimol/B4: 6.75541	Sterimol/L: 16.1476

Surface and Volume Properties
Accessible surface: 540.926	Positive charged surface: 316.125	Negative charged surface: 224.801	Volume: 271
Hydrophobic surface: 322.403	Hydrophilic surface: 218.523

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

MMs03099858
PUBCHEM-ZINC04203911