MMsINC Database Search


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MMsINC code: MMs02240468

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CCC)C

InChI:

InChI=1/C11H14N2O5/c1-3-4-7(2)9-5-8(12(15)16)6-10(11(9)14)13(17)18/h5-7,14H,3-4H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9457 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -4.82474	SlogP: 3.1122	Reactive groups: 0

Topological Properties
Globularity: 0.143577	Sterimol/B1: 2.49496	Sterimol/B2: 5.17434	Sterimol/B3: 5.28051
Sterimol/B4: 5.38697	Sterimol/L: 13.424

Surface and Volume Properties
Accessible surface: 456.653	Positive charged surface: 222.611	Negative charged surface: 234.042	Volume: 222.125
Hydrophobic surface: 220.848	Hydrophilic surface: 235.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.