MMsINC Database Search


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MMsINC code: MMs02788581

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H15NO5/c23-19(22-14-11-9-13(10-12-14)20(24)25)17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.95 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -5.72005	SlogP: 4.0023	Reactive groups: 0

Topological Properties
Globularity: 0.113426	Sterimol/B1: 3.35456	Sterimol/B2: 3.36766	Sterimol/B3: 5.22789
Sterimol/B4: 8.75397	Sterimol/L: 15.7765

Surface and Volume Properties
Accessible surface: 589.225	Positive charged surface: 331.011	Negative charged surface: 256.554	Volume: 326
Hydrophobic surface: 410.814	Hydrophilic surface: 178.411

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

MMs02788582
PUBCHEM-ZINC01210828