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MMsINC code: MMs03541862

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

Oc1cc(ccc1O)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO5/c18-13-7-6-10(9-14(13)19)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,18-19H,8H2,(H,17,20)(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6813 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -2.89277	SlogP: 0.18877	Reactive groups: 0

Topological Properties
Globularity: 0.224912	Sterimol/B1: 3.8628	Sterimol/B2: 4.10833	Sterimol/B3: 4.39005
Sterimol/B4: 7.38505	Sterimol/L: 12.4808

Surface and Volume Properties
Accessible surface: 512.984	Positive charged surface: 270.461	Negative charged surface: 242.523	Volume: 273.875
Hydrophobic surface: 318.732	Hydrophilic surface: 194.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03541861
PUBCHEM-ZINC06095785