MMsINC Database Search


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MMsINC code: MMs02584160

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O(c1ccccc1NC(=O)c1ccc(cc1C(O)=O)C(O)=O)c1ccccc1

InChI:

InChI=1/C21H15NO6/c23-19(15-11-10-13(20(24)25)12-16(15)21(26)27)22-17-8-4-5-9-18(17)28-14-6-2-1-3-7-14/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)=115.001 kcal/mol

Physical Properties
Molecular Weight: 377.352 g/mol	logS: -5.07638	SlogP: 4.1276	Reactive groups: 0

Topological Properties
Globularity: 0.118959	Sterimol/B1: 2.097	Sterimol/B2: 4.37329	Sterimol/B3: 4.51629
Sterimol/B4: 8.45456	Sterimol/L: 16.9791

Surface and Volume Properties
Accessible surface: 627.458	Positive charged surface: 349.486	Negative charged surface: 277.972	Volume: 333.75
Hydrophobic surface: 420.669	Hydrophilic surface: 206.789

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

MMs02584161
OTAVA-ZINC04426511