MMsINC Database Search


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MMsINC code: MMs02346220

Type: Neutral
Formula: C₉H₁₄NO₄P

SMILES:

P(O)(O)(=O)CCc1c[nH+]c(C)c([O-])c1C

InChI:

InChI=1/C9H14NO4P/c1-6-8(3-4-15(12,13)14)5-10-7(2)9(6)11/h5,11H,3-4H2,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.03294 kcal/mol

Physical Properties
Molecular Weight: 231.188 g/mol	logS: 0.15978	SlogP: -0.08869	Reactive groups: 0

Topological Properties
Globularity: 0.0667104	Sterimol/B1: 2.17169	Sterimol/B2: 2.59086	Sterimol/B3: 3.52324
Sterimol/B4: 6.11754	Sterimol/L: 13.2936

Surface and Volume Properties
Accessible surface: 426.314	Positive charged surface: 253.182	Negative charged surface: 173.132	Volume: 203.375
Hydrophobic surface: 218.911	Hydrophilic surface: 207.403

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.