MMsINC Database Search


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MMsINC code: MMs00759660

Type: Neutral
Formula: C₁₄H₇NO₆

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H7NO6/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,16,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9804 kcal/mol

Physical Properties
Molecular Weight: 285.211 g/mol	logS: -3.95133	SlogP: 1.7814	Reactive groups: 0

Topological Properties
Globularity: 0.00243513	Sterimol/B1: 2.15643	Sterimol/B2: 2.17586	Sterimol/B3: 4.34651
Sterimol/B4: 4.77608	Sterimol/L: 14.0746

Surface and Volume Properties
Accessible surface: 432.787	Positive charged surface: 202.254	Negative charged surface: 230.532	Volume: 228.125
Hydrophobic surface: 229.038	Hydrophilic surface: 203.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.