MMsINC Database Search


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MMsINC code: MMs03781514

Type: Neutral
Formula: C₉H₁₅N₂O₇P

SMILES:

P(O)(O)(=O)COC(CN1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C9H15N2O7P/c1-6-2-11(9(14)10-8(6)13)3-7(4-12)18-5-19(15,16)17/h2,7,12H,3-5H2,1H3,(H,10,13,14)(H2,15,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.20944 kcal/mol

Physical Properties
Molecular Weight: 294.2 g/mol	logS: 0.69991	SlogP: -2.1155	Reactive groups: 0

Topological Properties
Globularity: 0.274669	Sterimol/B1: 2.37636	Sterimol/B2: 4.70098	Sterimol/B3: 5.33572
Sterimol/B4: 5.94085	Sterimol/L: 11.0797

Surface and Volume Properties
Accessible surface: 466.947	Positive charged surface: 286.966	Negative charged surface: 179.981	Volume: 236.125
Hydrophobic surface: 184.561	Hydrophilic surface: 282.386

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.