MMsINC Database Search


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MMsINC code: MMs01444725

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C17H17NO6/c1-12-3-6-14(7-4-12)23-9-10-24-17(19)13-5-8-16(22-2)15(11-13)18(20)21/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.635 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.92586	SlogP: 3.14762	Reactive groups: 0

Topological Properties
Globularity: 0.0321989	Sterimol/B1: 3.11563	Sterimol/B2: 3.4922	Sterimol/B3: 3.73151
Sterimol/B4: 6.57317	Sterimol/L: 18.7107

Surface and Volume Properties
Accessible surface: 606.775	Positive charged surface: 363.798	Negative charged surface: 242.977	Volume: 302.25
Hydrophobic surface: 484.106	Hydrophilic surface: 122.669

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.