MMsINC Database Search


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MMsINC code: MMs03929189

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O=C(\C=C(/O)\CC)CCC(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H16N2O5/c1-2-10(17)9-11(18)7-8-14(19)15-12-5-3-4-6-13(12)16(20)21/h3-6,9,17H,2,7-8H2,1H3,(H,15,19)/b10-9-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3489 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -2.86142	SlogP: 2.7345	Reactive groups: 1

Topological Properties
Globularity: 0.0211378	Sterimol/B1: 2.23527	Sterimol/B2: 3.57066	Sterimol/B3: 3.78046
Sterimol/B4: 5.48024	Sterimol/L: 17.6196

Surface and Volume Properties
Accessible surface: 533.74	Positive charged surface: 300.53	Negative charged surface: 233.21	Volume: 264.375
Hydrophobic surface: 347.187	Hydrophilic surface: 186.553

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03929190 SIAL-ZINC05316337	MMs03929192 SIAL-ZINC05316337	MMs03929191 SIAL-ZINC05316337
MMs03929193 SIAL-ZINC05316337