MMsINC Database Search


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MMsINC code: MMs03355132

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc([N+](=O)[O-])c(N)cc1)C

InChI:

InChI=1/C18H17N3O7/c1-10(28-18(23)12-3-4-13(19)14(7-12)21(24)25)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)=105.466 kcal/mol

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

Topological Properties
Globularity: 0.0437332	Sterimol/B1: 2.12864	Sterimol/B2: 3.19949	Sterimol/B3: 5.40261
Sterimol/B4: 5.5687	Sterimol/L: 20.6348

Surface and Volume Properties
Accessible surface: 645.763	Positive charged surface: 373.378	Negative charged surface: 272.385	Volume: 333.875
Hydrophobic surface: 366.666	Hydrophilic surface: 279.097

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.