MMsINC Database Search


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MMsINC code: MMs02396123

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C16H13NO5/c1-22-14-8-4-12(5-9-14)16(19)10-15(18)11-2-6-13(7-3-11)17(20)21/h2-10,19H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9033 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.4782	SlogP: 3.3852	Reactive groups: 1

Topological Properties
Globularity: 0.00437802	Sterimol/B1: 2.40137	Sterimol/B2: 2.40769	Sterimol/B3: 2.79884
Sterimol/B4: 6.836	Sterimol/L: 17.6883

Surface and Volume Properties
Accessible surface: 532.744	Positive charged surface: 267.952	Negative charged surface: 264.792	Volume: 268.375
Hydrophobic surface: 382.012	Hydrophilic surface: 150.732

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

MMs02396125 NCID-ZINC04715148	MMs02396124 NCID-ZINC04715148	MMs02396127 NCID-ZINC04715148
MMs02396126 NCID-ZINC04715148