MMsINC Database Search


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MMsINC code: MMs00592382

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1c2c(cc([N+](=O)[O-])c(OCc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C17H13NO5/c1-11-7-17(19)23-15-9-16(14(18(20)21)8-13(11)15)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.108 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -5.70991	SlogP: 3.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0472357	Sterimol/B1: 3.61761	Sterimol/B2: 3.61951	Sterimol/B3: 4.44627
Sterimol/B4: 6.44883	Sterimol/L: 16.4557

Surface and Volume Properties
Accessible surface: 531.065	Positive charged surface: 262.054	Negative charged surface: 269.011	Volume: 275.75
Hydrophobic surface: 386.834	Hydrophilic surface: 144.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.