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MMsINC code: MMs03034342

Type: Neutral
Formula: C₉H₁₄NO₄P

SMILES:

P(OC(C(N)C)c1ccccc1)(O)(O)=O

InChI:

InChI=1/C9H14NO4P/c1-7(10)9(14-15(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H2,11,12,13)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-33.6651 kcal/mol

Physical Properties
Molecular Weight: 231.188 g/mol	logS: -0.96205	SlogP: 0.2095	Reactive groups: 0

Topological Properties
Globularity: 0.219371	Sterimol/B1: 2.49992	Sterimol/B2: 3.61631	Sterimol/B3: 3.7147
Sterimol/B4: 6.55015	Sterimol/L: 11.5383

Surface and Volume Properties
Accessible surface: 417.118	Positive charged surface: 234.078	Negative charged surface: 183.039	Volume: 203.875
Hydrophobic surface: 232.076	Hydrophilic surface: 185.042

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03034343
PUBCHEM-ZINC03652065