MMsINC Database Search


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MMsINC code: MMs01629413

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

O(C(=O)c1cc(OC)cc(OC)c1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H13NO6/c1-20-13-6-10(7-14(9-13)21-2)15(17)22-12-5-3-4-11(8-12)16(18)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.11 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -4.38993	SlogP: 2.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0642302	Sterimol/B1: 2.38219	Sterimol/B2: 3.72343	Sterimol/B3: 4.5261
Sterimol/B4: 6.90865	Sterimol/L: 16.0342

Surface and Volume Properties
Accessible surface: 538.37	Positive charged surface: 317.18	Negative charged surface: 221.19	Volume: 266.375
Hydrophobic surface: 404.892	Hydrophilic surface: 133.478

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.