MMsINC Database Search


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MMsINC code: MMs03779662

Type: Neutral
Formula: C₁₀H₁₅N₂O₆P

SMILES:

[PH](OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(O)=O

InChI:

InChI=1/C10H15N2O6P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(18-8)5-17-19(15)16/h4,7-8,19H,2-3,5H2,1H3,(H,15,16)(H,11,13,14)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.1295 kcal/mol

Physical Properties
Molecular Weight: 290.212 g/mol	logS: -1.18675	SlogP: -0.7245	Reactive groups: 0

Topological Properties
Globularity: 0.117298	Sterimol/B1: 2.35269	Sterimol/B2: 3.5896	Sterimol/B3: 5.04574
Sterimol/B4: 5.57491	Sterimol/L: 14.746

Surface and Volume Properties
Accessible surface: 495.281	Positive charged surface: 287.232	Negative charged surface: 208.049	Volume: 237.125
Hydrophobic surface: 274.956	Hydrophilic surface: 220.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.