MMsINC Database Search


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MMsINC code: MMs01749105

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O\1c2c(ccc(OC(=O)C)c2)C(=O)/C/1=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H11NO6/c1-10(19)23-13-6-7-14-15(9-13)24-16(17(14)20)8-11-2-4-12(5-3-11)18(21)22/h2-9H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.355 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -5.69224	SlogP: 3.1363	Reactive groups: 1

Topological Properties
Globularity: 0.0211776	Sterimol/B1: 2.97142	Sterimol/B2: 3.174	Sterimol/B3: 4.1126
Sterimol/B4: 4.28531	Sterimol/L: 18.7774

Surface and Volume Properties
Accessible surface: 546.888	Positive charged surface: 262.133	Negative charged surface: 284.756	Volume: 279
Hydrophobic surface: 398.139	Hydrophilic surface: 148.749

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.