MMsINC Database Search


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MMsINC code: MMs01444503

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O

InChI:

InChI=1/C20H22N2O7/c1-4-27-17-10-9-14(11-18(17)28-5-2)20(24)29-13(3)19(23)21-15-7-6-8-16(12-15)22(25)26/h6-13H,4-5H2,1-3H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.213 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.63566	SlogP: 3.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0344383	Sterimol/B1: 2.55214	Sterimol/B2: 3.59826	Sterimol/B3: 4.11472
Sterimol/B4: 9.18931	Sterimol/L: 20.5745

Surface and Volume Properties
Accessible surface: 712.117	Positive charged surface: 415.104	Negative charged surface: 297.012	Volume: 368.375
Hydrophobic surface: 483.495	Hydrophilic surface: 228.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.