MMsINC Database Search


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MMsINC code: MMs02544232

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1cc(ccc1)C(O)=O)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13NO5/c1-10-7-13(5-6-14(10)16(19)20)21-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6954 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.12326	SlogP: 3.44682	Reactive groups: 0

Topological Properties
Globularity: 0.0812085	Sterimol/B1: 2.31553	Sterimol/B2: 2.86601	Sterimol/B3: 4.83499
Sterimol/B4: 5.17112	Sterimol/L: 16.3067

Surface and Volume Properties
Accessible surface: 516.004	Positive charged surface: 258.586	Negative charged surface: 257.417	Volume: 257
Hydrophobic surface: 336.128	Hydrophilic surface: 179.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02544233
OAKWOOD-ZINC02521414