MMsINC Database Search


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MMsINC code: MMs02228649

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O1c2cc(\C=C(\C(O)=O)/c3ccccc3C)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C17H13NO6/c1-10-4-2-3-5-12(10)13(17(19)20)6-11-7-15-16(24-9-23-15)8-14(11)18(21)22/h2-8H,9H2,1H3,(H,19,20)/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.94 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -4.85684	SlogP: 3.25712	Reactive groups: 0

Topological Properties
Globularity: 0.0732671	Sterimol/B1: 2.21705	Sterimol/B2: 2.35086	Sterimol/B3: 5.01603
Sterimol/B4: 7.99713	Sterimol/L: 15.2417

Surface and Volume Properties
Accessible surface: 516.792	Positive charged surface: 287.598	Negative charged surface: 229.195	Volume: 283.5
Hydrophobic surface: 329.23	Hydrophilic surface: 187.562

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

MMs02228650
NCID-ZINC01567615