MMsINC Database Search


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MMsINC code: MMs00936735

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

O1C(=Cc2c(cccc2)C1=O)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H11NO5/c19-15(18-13-8-4-3-7-12(13)16(20)21)14-9-10-5-1-2-6-11(10)17(22)23-14/h1-9H,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0654 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -4.74642	SlogP: 2.5348	Reactive groups: 0

Topological Properties
Globularity: 0.026236	Sterimol/B1: 2.17187	Sterimol/B2: 3.66253	Sterimol/B3: 4.15183
Sterimol/B4: 5.91254	Sterimol/L: 16.3124

Surface and Volume Properties
Accessible surface: 520.318	Positive charged surface: 276.483	Negative charged surface: 243.836	Volume: 270.25
Hydrophobic surface: 345.105	Hydrophilic surface: 175.213

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00936736
CHEMDIV-ZINC04540195