MMsINC Database Search


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MMsINC code: MMs00834005

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

OC(=O)c1ccccc1C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H13NO5/c18-14(12-3-1-2-4-13(12)16(21)22)17-9-10-5-7-11(8-6-10)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1606 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.23771	SlogP: 2.2794	Reactive groups: 0

Topological Properties
Globularity: 0.0851566	Sterimol/B1: 2.56378	Sterimol/B2: 3.34678	Sterimol/B3: 4.22403
Sterimol/B4: 7.16495	Sterimol/L: 15.5773

Surface and Volume Properties
Accessible surface: 533.395	Positive charged surface: 301.755	Negative charged surface: 231.641	Volume: 268.375
Hydrophobic surface: 314.018	Hydrophilic surface: 219.377

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

MMs00834006
CHEMDIV-ZINC00123847