MMsINC Database Search


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MMsINC code: MMs00477686

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O1c2c(N3C(=C(C(OCC)=O)C(O)=C(c4ccccc4)C3=O)C1=O)cccc2

InChI:

InChI=1/C21H15NO6/c1-2-27-20(25)16-17-21(26)28-14-11-7-6-10-13(14)22(17)19(24)15(18(16)23)12-8-4-3-5-9-12/h3-11,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.013 kcal/mol

Physical Properties
Molecular Weight: 377.352 g/mol	logS: -5.81029	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0738598	Sterimol/B1: 2.29111	Sterimol/B2: 2.54704	Sterimol/B3: 4.70113
Sterimol/B4: 10.8252	Sterimol/L: 15.1184

Surface and Volume Properties
Accessible surface: 604.858	Positive charged surface: 343.925	Negative charged surface: 260.933	Volume: 334.625
Hydrophobic surface: 454.389	Hydrophilic surface: 150.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.