MMsINC Database Search


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MMsINC code: MMs03806586

Type: Neutral
Formula: C₉H₁₅NO₆P₂

SMILES:

P(O)(O)(=O)C(P(O)(O)=O)NCCc1ccccc1

InChI:

InChI=1/C9H15NO6P2/c11-17(12,13)9(18(14,15)16)10-7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,11,12,13)(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3588 kcal/mol

Physical Properties
Molecular Weight: 295.168 g/mol	logS: 0.7157	SlogP: -1.68273	Reactive groups: 0

Topological Properties
Globularity: 0.070961	Sterimol/B1: 2.71923	Sterimol/B2: 3.84288	Sterimol/B3: 4.32955
Sterimol/B4: 4.62366	Sterimol/L: 14.0109

Surface and Volume Properties
Accessible surface: 486.347	Positive charged surface: 264.93	Negative charged surface: 221.418	Volume: 238.25
Hydrophobic surface: 246.248	Hydrophilic surface: 240.099

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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.