MMsINC Database Search


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MMsINC code: MMs00285485

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C(O)=O)C1=O)cccc2

InChI:

InChI=1/C17H11NO5/c19-15(18-12-7-5-10(6-8-12)16(20)21)13-9-11-3-1-2-4-14(11)23-17(13)22/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)=80.5444 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -4.74642	SlogP: 2.3259	Reactive groups: 0

Topological Properties
Globularity: 0.00858559	Sterimol/B1: 2.41255	Sterimol/B2: 2.8522	Sterimol/B3: 2.87596
Sterimol/B4: 5.14552	Sterimol/L: 18.0633

Surface and Volume Properties
Accessible surface: 530.547	Positive charged surface: 274.18	Negative charged surface: 256.367	Volume: 269.375
Hydrophobic surface: 343.861	Hydrophilic surface: 186.686

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

MMs00285486
ASINEX-ZINC03076649