MMsINC Database Search


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MMsINC code: MMs01587187

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O1c2cc(ccc2OC1)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11NO6/c17-15(11-2-4-12(5-3-11)16(18)19)20-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1266 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.27984	SlogP: 2.9469	Reactive groups: 0

Topological Properties
Globularity: 0.0539861	Sterimol/B1: 3.05254	Sterimol/B2: 3.14656	Sterimol/B3: 4.51061
Sterimol/B4: 5.92551	Sterimol/L: 17.3045

Surface and Volume Properties
Accessible surface: 523.339	Positive charged surface: 272.539	Negative charged surface: 250.8	Volume: 257.875
Hydrophobic surface: 343.288	Hydrophilic surface: 180.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.