MMsINC Database Search


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MMsINC code: MMs02551539

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(=O)Cc1ccccc1

InChI:

InChI=1/C16H13NO5/c18-14(8-11-4-2-1-3-5-11)12-9-15-16(22-7-6-21-15)10-13(12)17(19)20/h1-5,9-10H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2559 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.55899	SlogP: 2.79137	Reactive groups: 0

Topological Properties
Globularity: 0.0270998	Sterimol/B1: 2.93255	Sterimol/B2: 3.33473	Sterimol/B3: 3.53907
Sterimol/B4: 6.26092	Sterimol/L: 16.3125

Surface and Volume Properties
Accessible surface: 503.178	Positive charged surface: 295.755	Negative charged surface: 207.424	Volume: 264.875
Hydrophobic surface: 403.171	Hydrophilic surface: 100.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.