MMsINC Database Search


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MMsINC code: MMs02522888

Type: Neutral
Formula: C₂₁H₁₃NO₆

SMILES:

o1cccc1CN1C(=O)c2c(ccc(c2)C(=O)c2ccc(cc2)C(O)=O)C1=O

InChI:

InChI=1/C21H13NO6/c23-18(12-3-5-13(6-4-12)21(26)27)14-7-8-16-17(10-14)20(25)22(19(16)24)11-15-2-1-9-28-15/h1-10H,11H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5966 kcal/mol

Physical Properties
Molecular Weight: 375.336 g/mol	logS: -5.49641	SlogP: 3.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0631169	Sterimol/B1: 2.38686	Sterimol/B2: 3.45798	Sterimol/B3: 5.40571
Sterimol/B4: 7.19191	Sterimol/L: 18.0076

Surface and Volume Properties
Accessible surface: 604.109	Positive charged surface: 299.321	Negative charged surface: 304.788	Volume: 330.5
Hydrophobic surface: 385.231	Hydrophilic surface: 218.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02522889
NIH-ZINC01109269