MMsINC Database Search


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MMsINC code: MMs02181278

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O1C(Cc2c(ccc(OC)c2)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13NO5/c1-21-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)17(19)20/h2-8,15H,9H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4632 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.55899	SlogP: 3.15307	Reactive groups: 0

Topological Properties
Globularity: 0.0528571	Sterimol/B1: 2.40713	Sterimol/B2: 3.29067	Sterimol/B3: 3.96959
Sterimol/B4: 6.29482	Sterimol/L: 17.1532

Surface and Volume Properties
Accessible surface: 511.115	Positive charged surface: 271.012	Negative charged surface: 240.103	Volume: 266.125
Hydrophobic surface: 364.2	Hydrophilic surface: 146.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.