MMsINC Database Search


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MMsINC code: MMs00818740

Type: Neutral
Formula: C₁₄H₂₀N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1cc(C)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H20N2O6/c1-6-4-9(10(16(20)21)5-7(6)2)15-14-13(19)12(18)11(17)8(3)22-14/h4-5,8,11-15,17-19H,1-3H3/t8-,11+,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.797 kcal/mol

Physical Properties
Molecular Weight: 312.322 g/mol	logS: -2.81121	SlogP: 0.45104	Reactive groups: 0

Topological Properties
Globularity: 0.123345	Sterimol/B1: 2.16281	Sterimol/B2: 2.84886	Sterimol/B3: 4.7955
Sterimol/B4: 7.77998	Sterimol/L: 13.6132

Surface and Volume Properties
Accessible surface: 525.986	Positive charged surface: 309.675	Negative charged surface: 216.311	Volume: 275.625
Hydrophobic surface: 310.007	Hydrophilic surface: 215.979

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.