MMsINC Database Search


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MMsINC code: MMs01549113

Type: Neutral
Formula: C₂₁H₁₇NO₇

SMILES:

O(C)c1cc(C(OCC(=O)c2cc3c(cc2)cccc3)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C21H17NO7/c1-27-19-10-16(17(22(25)26)11-20(19)28-2)21(24)29-12-18(23)15-8-7-13-5-3-4-6-14(13)9-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.016 kcal/mol

Physical Properties
Molecular Weight: 395.367 g/mol	logS: -6.63473	SlogP: 3.8049	Reactive groups: 0

Topological Properties
Globularity: 0.00524589	Sterimol/B1: 2.38964	Sterimol/B2: 2.52407	Sterimol/B3: 2.85345
Sterimol/B4: 8.9451	Sterimol/L: 21.116

Surface and Volume Properties
Accessible surface: 654.67	Positive charged surface: 382.271	Negative charged surface: 261.708	Volume: 351.375
Hydrophobic surface: 502.738	Hydrophilic surface: 151.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.