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MMsINC code: MMs03480374

Type: Ionized
Formula: C₁₁H₁₆N₂O₄P+

SMILES:

P(Oc1c2c([nH]cc2CC[NH2+]C)ccc1)(O)(O)=O

InChI:

InChI=1/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-46.6237 kcal/mol

Physical Properties
Molecular Weight: 271.233 g/mol	logS: -0.94514	SlogP: -0.69513	Reactive groups: 0

Topological Properties
Globularity: 0.0940109	Sterimol/B1: 2.54722	Sterimol/B2: 3.98495	Sterimol/B3: 4.50866
Sterimol/B4: 6.2238	Sterimol/L: 12.5919

Surface and Volume Properties
Accessible surface: 458.509	Positive charged surface: 313.048	Negative charged surface: 141.349	Volume: 239.5
Hydrophobic surface: 258.437	Hydrophilic surface: 200.072

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Parent related molecule:

MMs03480373
PUBCHEM-ZINC05996378