MMsINC Database Search


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MMsINC code: MMs02284773

Type: Neutral
Formula: C₈H₁₂NO₅P

SMILES:

P(O)(O)(=O)C(N)Cc1cc(O)c(O)cc1

InChI:

InChI=1/C8H12NO5P/c9-8(15(12,13)14)4-5-1-2-6(10)7(11)3-5/h1-3,8,10-11H,4,9H2,(H2,12,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8734 kcal/mol

Physical Properties
Molecular Weight: 233.16 g/mol	logS: 0.40142	SlogP: -0.96743	Reactive groups: 0

Topological Properties
Globularity: 0.163446	Sterimol/B1: 2.42231	Sterimol/B2: 2.78614	Sterimol/B3: 3.64254
Sterimol/B4: 5.68668	Sterimol/L: 11.6168

Surface and Volume Properties
Accessible surface: 396.395	Positive charged surface: 246.967	Negative charged surface: 149.428	Volume: 189.875
Hydrophobic surface: 137.607	Hydrophilic surface: 258.788

Pharmacophoric Properties
Hydrogen bond donors: 6	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.