MMsINC Database Search


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MMsINC code: MMs02487286

Type: Neutral
Formula: C₁₁H₁₅N₂O₆P

SMILES:

P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)C

InChI:

InChI=1/C11H15N2O6P/c1-6-4-13(11(15)12-10(6)14)9-3-7-8(18-9)5-17-20(2,16)19-7/h4,7-9H,3,5H2,1-2H3,(H,12,14,15)/t7-,8+,9-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9031 kcal/mol

Physical Properties
Molecular Weight: 302.223 g/mol	logS: -0.86767	SlogP: -0.2749	Reactive groups: 0

Topological Properties
Globularity: 0.0824024	Sterimol/B1: 3.27413	Sterimol/B2: 3.29286	Sterimol/B3: 4.52284
Sterimol/B4: 4.5318	Sterimol/L: 14.9962

Surface and Volume Properties
Accessible surface: 486.141	Positive charged surface: 302.842	Negative charged surface: 183.299	Volume: 246.25
Hydrophobic surface: 289.882	Hydrophilic surface: 196.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.