MMsINC Database Search


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MMsINC code: MMs01081779

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

o1c(ccc1\C=C(\C#N)/C(OC(CC)C)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H16N2O5/c1-3-12(2)24-18(21)13(11-19)10-14-8-9-17(25-14)15-6-4-5-7-16(15)20(22)23/h4-10,12H,3H2,1-2H3/b13-10+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5791 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -6.45256	SlogP: 4.10348	Reactive groups: 0

Topological Properties
Globularity: 0.0791861	Sterimol/B1: 2.00709	Sterimol/B2: 3.11011	Sterimol/B3: 6.35914
Sterimol/B4: 6.61743	Sterimol/L: 16.5636

Surface and Volume Properties
Accessible surface: 586.735	Positive charged surface: 316.138	Negative charged surface: 270.597	Volume: 313.5
Hydrophobic surface: 418.254	Hydrophilic surface: 168.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.