MMsINC Database Search


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MMsINC code: MMs02759603

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.555 kcal/mol

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

Topological Properties
Globularity: 0.0605304	Sterimol/B1: 2.14338	Sterimol/B2: 2.48225	Sterimol/B3: 4.90286
Sterimol/B4: 10.43	Sterimol/L: 15.2903

Surface and Volume Properties
Accessible surface: 562.404	Positive charged surface: 313.224	Negative charged surface: 249.18	Volume: 318
Hydrophobic surface: 375.513	Hydrophilic surface: 186.891

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.