MMsINC Database Search


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MMsINC code: MMs01445173

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(CC)c1ccccc1COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H17NO6/c1-3-23-15-7-5-4-6-13(15)11-24-17(19)12-8-9-16(22-2)14(10-12)18(20)21/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0388 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.75271	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.00739176	Sterimol/B1: 2.37832	Sterimol/B2: 2.37852	Sterimol/B3: 3.25305
Sterimol/B4: 7.77492	Sterimol/L: 17.9273

Surface and Volume Properties
Accessible surface: 598.516	Positive charged surface: 356.608	Negative charged surface: 241.908	Volume: 300.75
Hydrophobic surface: 450.616	Hydrophilic surface: 147.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.