MMsINC Database Search


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MMsINC code: MMs02251505

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

O1C(c2c(cccc2)C1=O)Cc1ncccc1C(O)=O

InChI:

InChI=1/C15H11NO4/c17-14(18)11-6-3-7-16-12(11)8-13-9-4-1-2-5-10(9)15(19)20-13/h1-7,13H,8H2,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1059 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -2.58256	SlogP: 2.32947	Reactive groups: 0

Topological Properties
Globularity: 0.0502942	Sterimol/B1: 2.53228	Sterimol/B2: 3.09657	Sterimol/B3: 3.40254
Sterimol/B4: 6.28325	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 463.302	Positive charged surface: 273.044	Negative charged surface: 190.259	Volume: 239.125
Hydrophobic surface: 332.911	Hydrophilic surface: 130.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02251506
NCID-ZINC01597671