MMsINC Database Search


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MMsINC code: MMs02750542

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

o1c2c(nc1-c1ccccc1C(OC)=O)cc(cc2)C(O)=O

InChI:

InChI=1/C16H11NO5/c1-21-16(20)11-5-3-2-4-10(11)14-17-12-8-9(15(18)19)6-7-13(12)22-14/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4727 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -5.05168	SlogP: 2.9796	Reactive groups: 0

Topological Properties
Globularity: 0.00881328	Sterimol/B1: 2.13489	Sterimol/B2: 2.20067	Sterimol/B3: 3.20406
Sterimol/B4: 8.90909	Sterimol/L: 15.745

Surface and Volume Properties
Accessible surface: 515.402	Positive charged surface: 313.77	Negative charged surface: 201.632	Volume: 262.375
Hydrophobic surface: 357.477	Hydrophilic surface: 157.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02750543
PUBCHEM-ZINC00988154