MMsINC Database Search


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MMsINC code: MMs03505188

Type: Ionized
Formula: C₈H₁₄N₂O₆P-

SMILES:

P(O)(O)(=O)NC(C(=O)N1CCCC1C(=O)[O-])C

InChI:

InChI=1/C8H15N2O6P/c1-5(9-17(14,15)16)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4H2,1H3,(H,12,13)(H3,9,14,15,16)/p-1/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-75.0453 kcal/mol

Physical Properties
Molecular Weight: 265.182 g/mol	logS: 0.17923	SlogP: -3.2721	Reactive groups: 0

Topological Properties
Globularity: 0.200618	Sterimol/B1: 2.19353	Sterimol/B2: 3.22353	Sterimol/B3: 3.81141
Sterimol/B4: 6.9012	Sterimol/L: 10.921

Surface and Volume Properties
Accessible surface: 412.38	Positive charged surface: 237.64	Negative charged surface: 174.74	Volume: 211.625
Hydrophobic surface: 191.432	Hydrophilic surface: 220.948

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03505187
PUBCHEM-ZINC06032463