MMsINC Database Search


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MMsINC code: MMs03205613

Type: Neutral
Formula: C₁₄H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C14H20N2O7/c1-6-3-8(9(16(21)22)4-7(6)2)15-14-13(20)12(19)11(18)10(5-17)23-14/h3-4,10-15,17-20H,5H2,1-2H3/t10-,11+,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.922 kcal/mol

Physical Properties
Molecular Weight: 328.321 g/mol	logS: -2.28146	SlogP: -0.57656	Reactive groups: 0

Topological Properties
Globularity: 0.130896	Sterimol/B1: 2.54752	Sterimol/B2: 2.9487	Sterimol/B3: 4.94234
Sterimol/B4: 7.44696	Sterimol/L: 13.8545

Surface and Volume Properties
Accessible surface: 541.267	Positive charged surface: 335.126	Negative charged surface: 206.141	Volume: 285
Hydrophobic surface: 297.809	Hydrophilic surface: 243.458

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.