MMsINC Database Search


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MMsINC code: MMs01328137

Type: Neutral
Formula: C₉H₁₄NO₅P

SMILES:

P(O)(O)(=O)C(N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C9H14NO5P/c1-14-7-4-3-6(5-8(7)15-2)9(10)16(11,12)13/h3-5,9H,10H2,1-2H3,(H2,11,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0243 kcal/mol

Physical Properties
Molecular Weight: 247.187 g/mol	logS: -0.36177	SlogP: -0.1359	Reactive groups: 0

Topological Properties
Globularity: 0.110277	Sterimol/B1: 2.32772	Sterimol/B2: 3.06547	Sterimol/B3: 4.00807
Sterimol/B4: 7.22033	Sterimol/L: 13.0516

Surface and Volume Properties
Accessible surface: 441.632	Positive charged surface: 314.438	Negative charged surface: 127.193	Volume: 212.5
Hydrophobic surface: 254.194	Hydrophilic surface: 187.438

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.