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MMsINC code: MMs02626484

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

OC(=O)c1ccccc1Nc1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8755 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.20724	SlogP: 3.3165	Reactive groups: 0

Topological Properties
Globularity: 0.150896	Sterimol/B1: 2.28277	Sterimol/B2: 3.16387	Sterimol/B3: 5.62688
Sterimol/B4: 6.00618	Sterimol/L: 13.9922

Surface and Volume Properties
Accessible surface: 501.798	Positive charged surface: 306.324	Negative charged surface: 195.474	Volume: 267
Hydrophobic surface: 303.796	Hydrophilic surface: 198.002

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02626485
PUBCHEM-ZINC00011669