MMsINC Database Search


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MMsINC code: MMs00071198

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O1c2c(C(=CC1=O)c1ccc([N+](=O)[O-])cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H9NO6/c17-10-5-12(18)15-11(7-14(19)22-13(15)6-10)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.743 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -4.61482	SlogP: 2.17399	Reactive groups: 0

Topological Properties
Globularity: 0.0762334	Sterimol/B1: 2.34874	Sterimol/B2: 4.41702	Sterimol/B3: 4.95616
Sterimol/B4: 5.47374	Sterimol/L: 14.118

Surface and Volume Properties
Accessible surface: 474.495	Positive charged surface: 228.935	Negative charged surface: 245.56	Volume: 245.75
Hydrophobic surface: 249.354	Hydrophilic surface: 225.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.