MMsINC Database Search


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MMsINC code: MMs02108159

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(c1ccc(cc1C)C)c1ccc(cc1[N+](=O)[O-])C(OC)=O

InChI:

InChI=1/C16H15NO5/c1-10-4-6-14(11(2)8-10)22-15-7-5-12(16(18)21-3)9-13(15)17(19)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9878 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.97394	SlogP: 3.79054	Reactive groups: 0

Topological Properties
Globularity: 0.100607	Sterimol/B1: 3.0941	Sterimol/B2: 3.9034	Sterimol/B3: 4.48258
Sterimol/B4: 7.8132	Sterimol/L: 15.2589

Surface and Volume Properties
Accessible surface: 534.443	Positive charged surface: 310.191	Negative charged surface: 224.253	Volume: 277
Hydrophobic surface: 419.305	Hydrophilic surface: 115.138

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.