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MMsINC code: MMs03541870

Type: Neutral
Formula: C₁₆H₁₅NO₅

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)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.754 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -2.63232	SlogP: 1.52347	Reactive groups: 0

Topological Properties
Globularity: 0.150314	Sterimol/B1: 3.34386	Sterimol/B2: 3.6646	Sterimol/B3: 3.86111
Sterimol/B4: 8.22669	Sterimol/L: 12.8964

Surface and Volume Properties
Accessible surface: 528.88	Positive charged surface: 293.588	Negative charged surface: 235.292	Volume: 273.875
Hydrophobic surface: 318.85	Hydrophilic surface: 210.03

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

MMs03541871
PUBCHEM-ZINC06095793