MMsINC Database Search


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MMsINC code: MMs01090226

Type: Neutral
Formula: C₁₈H₂₁N₂O₆P

SMILES:

P1(OCC(CO1)(C)C)(=O)C(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N2O6P/c1-18(2)11-25-27(24,26-12-18)17(19-14-5-9-16(21)10-6-14)13-3-7-15(8-4-13)20(22)23/h3-10,17,19,21H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.881 kcal/mol

Physical Properties
Molecular Weight: 392.348 g/mol	logS: -4.03324	SlogP: 3.7025	Reactive groups: 0

Topological Properties
Globularity: 0.151785	Sterimol/B1: 2.2101	Sterimol/B2: 3.65591	Sterimol/B3: 4.00898
Sterimol/B4: 10.9235	Sterimol/L: 15.0902

Surface and Volume Properties
Accessible surface: 620.078	Positive charged surface: 341.658	Negative charged surface: 278.42	Volume: 343.875
Hydrophobic surface: 416.888	Hydrophilic surface: 203.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.