MMsINC Database Search


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MMsINC code: MMs02415590

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1c2cc(\C=C(/C(O)=O)\c3ccccc3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C16H11NO6/c18-16(19)12(10-4-2-1-3-5-10)6-11-7-14-15(23-9-22-14)8-13(11)17(20)21/h1-8H,9H2,(H,18,19)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.377 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -4.38292	SlogP: 2.9487	Reactive groups: 0

Topological Properties
Globularity: 0.174064	Sterimol/B1: 2.49536	Sterimol/B2: 3.29535	Sterimol/B3: 4.1605
Sterimol/B4: 8.92504	Sterimol/L: 12.7088

Surface and Volume Properties
Accessible surface: 488.769	Positive charged surface: 266.601	Negative charged surface: 222.168	Volume: 264.375
Hydrophobic surface: 277.133	Hydrophilic surface: 211.636

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

MMs02415591
NCID-ZINC04914022