MMsINC Database Search


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MMsINC code: MMs01562534

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc([N+](=O)[O-])ccc1N)C

InChI:

InChI=1/C18H17N3O7/c1-10(28-18(23)13-7-12(21(24)25)3-4-14(13)19)17(22)20-8-11-2-5-15-16(6-11)27-9-26-15/h2-7,10H,8-9,19H2,1H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.074 kcal/mol

Physical Properties
Molecular Weight: 387.348 g/mol	logS: -4.5005	SlogP: 2.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0503529	Sterimol/B1: 2.05573	Sterimol/B2: 4.03244	Sterimol/B3: 5.76743
Sterimol/B4: 6.08177	Sterimol/L: 19.5382

Surface and Volume Properties
Accessible surface: 646.967	Positive charged surface: 373.598	Negative charged surface: 273.369	Volume: 333
Hydrophobic surface: 370.926	Hydrophilic surface: 276.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.