MMsINC Database Search


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MMsINC code: MMs00281942

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)c1cc(OC)ccc1

InChI:

InChI=1/C15H13NO5/c1-10-13(7-4-8-14(10)16(18)19)15(17)21-12-6-3-5-11(9-12)20-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.645 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.50002	SlogP: 3.13102	Reactive groups: 0

Topological Properties
Globularity: 0.0717534	Sterimol/B1: 2.11362	Sterimol/B2: 3.41158	Sterimol/B3: 4.39339
Sterimol/B4: 6.64212	Sterimol/L: 16.345

Surface and Volume Properties
Accessible surface: 502.969	Positive charged surface: 282.547	Negative charged surface: 220.422	Volume: 255.75
Hydrophobic surface: 402.473	Hydrophilic surface: 100.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.