MMsINC Database Search


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MMsINC code: MMs02280648

Type: Neutral
Formula: C₁₆H₁₇N₂O₉P

SMILES:

P(OC(C(O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1)(OC)(
OC)=O

InChI:

InChI=1/C16H17N2O9P/c1-25-28(24,26-2)27-16(12-5-9-14(10-6-12)18(22)23)15(19)11-3-7-13(8-4-11)17(20)21/h3-10,15-16,19H,1-2H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9511 kcal/mol

Physical Properties
Molecular Weight: 412.291 g/mol	logS: -4.77966	SlogP: 2.816	Reactive groups: 0

Topological Properties
Globularity: 0.120245	Sterimol/B1: 2.39185	Sterimol/B2: 3.12457	Sterimol/B3: 4.94233
Sterimol/B4: 7.81891	Sterimol/L: 17.05

Surface and Volume Properties
Accessible surface: 604.675	Positive charged surface: 312.198	Negative charged surface: 292.477	Volume: 337.625
Hydrophobic surface: 377.924	Hydrophilic surface: 226.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.