MMsINC Database Search


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MMsINC code: MMs03779661

Type: Neutral
Formula: C₁₁H₁₇N₂O₇P

SMILES:

P(O)(O)(=O)COCC1OC(N2C=C(C)C(=O)NC2=O)CC1

InChI:

InChI=1/C11H17N2O7P/c1-7-4-13(11(15)12-10(7)14)9-3-2-8(20-9)5-19-6-21(16,17)18/h4,8-9H,2-3,5-6H2,1H3,(H,12,14,15)(H2,16,17,18)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.29823 kcal/mol

Physical Properties
Molecular Weight: 320.238 g/mol	logS: -0.07838	SlogP: -0.9713	Reactive groups: 0

Topological Properties
Globularity: 0.106827	Sterimol/B1: 2.26221	Sterimol/B2: 3.35187	Sterimol/B3: 4.69871
Sterimol/B4: 6.13185	Sterimol/L: 14.9768

Surface and Volume Properties
Accessible surface: 525.206	Positive charged surface: 340.87	Negative charged surface: 184.335	Volume: 262.125
Hydrophobic surface: 285.24	Hydrophilic surface: 239.966

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.