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MMsINC code: MMs03541871

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7441 kcal/mol

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

Topological Properties
Globularity: 0.198869	Sterimol/B1: 3.57247	Sterimol/B2: 4.14791	Sterimol/B3: 4.46003
Sterimol/B4: 7.39839	Sterimol/L: 12.4627

Surface and Volume Properties
Accessible surface: 512.059	Positive charged surface: 268.272	Negative charged surface: 243.787	Volume: 272.5
Hydrophobic surface: 316.528	Hydrophilic surface: 195.531

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

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Parent related molecule:

MMs03541870
PUBCHEM-ZINC06095793