MMsINC Database Search


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MMsINC code: MMs01889907

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C11H14N2O5/c1-17-10-4-3-7(6-9(10)13(15)16)5-8(12)11(14)18-2/h3-4,6,8H,5,12H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0433 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -2.36005	SlogP: 0.64617	Reactive groups: 0

Topological Properties
Globularity: 0.0397734	Sterimol/B1: 2.24107	Sterimol/B2: 2.90288	Sterimol/B3: 3.18718
Sterimol/B4: 6.72891	Sterimol/L: 14.9149

Surface and Volume Properties
Accessible surface: 472.635	Positive charged surface: 310.149	Negative charged surface: 162.486	Volume: 226.75
Hydrophobic surface: 308.884	Hydrophilic surface: 163.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.