MMsINC Database Search


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MMsINC code: MMs03205614

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)=130.192 kcal/mol

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

Topological Properties
Globularity: 0.178401	Sterimol/B1: 2.41803	Sterimol/B2: 3.81727	Sterimol/B3: 6.25806
Sterimol/B4: 6.48452	Sterimol/L: 13.7975

Surface and Volume Properties
Accessible surface: 536.305	Positive charged surface: 336.587	Negative charged surface: 199.718	Volume: 286
Hydrophobic surface: 290.579	Hydrophilic surface: 245.726

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.