MMsINC Database Search


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MMsINC code: MMs01808021

Type: Neutral
Formula: C₉H₁₅NO₆P₂

SMILES:

P(O)(O)(=O)C(P(O)(O)=O)CNc1ccc(cc1)C

InChI:

InChI=1/C9H15NO6P2/c1-7-2-4-8(5-3-7)10-6-9(17(11,12)13)18(14,15)16/h2-5,9-10H,6H2,1H3,(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)=-67.6832 kcal/mol

Physical Properties
Molecular Weight: 295.168 g/mol	logS: -0.19695	SlogP: -1.05198	Reactive groups: 0

Topological Properties
Globularity: 0.131902	Sterimol/B1: 3.57417	Sterimol/B2: 3.72743	Sterimol/B3: 4.29443
Sterimol/B4: 4.86522	Sterimol/L: 13.7171

Surface and Volume Properties
Accessible surface: 473.783	Positive charged surface: 255.644	Negative charged surface: 218.139	Volume: 235
Hydrophobic surface: 245.975	Hydrophilic surface: 227.808

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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.