MMsINC Database Search


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MMsINC code: MMs02844697

Type: Ionized
Formula: C₉H₉NO₈P-

SMILES:

P(Oc1cc(C(=O)[O-])c([N+](=O)[O-])cc1)(OC)(OC)=O

InChI:

InChI=1/C9H10NO8P/c1-16-19(15,17-2)18-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7158 kcal/mol

Physical Properties
Molecular Weight: 290.144 g/mol	logS: -2.5881	SlogP: -0.3322	Reactive groups: 0

Topological Properties
Globularity: 0.112005	Sterimol/B1: 2.41459	Sterimol/B2: 4.15272	Sterimol/B3: 4.7523
Sterimol/B4: 5.4498	Sterimol/L: 13.8699

Surface and Volume Properties
Accessible surface: 463.479	Positive charged surface: 232.129	Negative charged surface: 231.351	Volume: 220.375
Hydrophobic surface: 251.265	Hydrophilic surface: 212.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02844696
PUBCHEM-ZINC02003022