MMsINC Database Search


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MMsINC code: MMs02759602

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O1C(ON(CC1C)C(=O)c1cc2OCOc2cc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H16N2O7/c1-11-9-19(17(21)12-5-6-15-16(8-12)25-10-24-15)27-18(26-11)13-3-2-4-14(7-13)20(22)23/h2-8,11,18H,9-10H2,1H3/t11-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.948 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.69223	SlogP: 2.9103	Reactive groups: 1

Topological Properties
Globularity: 0.0297889	Sterimol/B1: 2.53034	Sterimol/B2: 2.77975	Sterimol/B3: 3.19233
Sterimol/B4: 10.9814	Sterimol/L: 15.0991

Surface and Volume Properties
Accessible surface: 569.956	Positive charged surface: 313.898	Negative charged surface: 256.058	Volume: 321.5
Hydrophobic surface: 379.423	Hydrophilic surface: 190.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.