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MMsINC code: MMs02471487

Type: Neutral
Formula: C₁₄H₂₃N₂O₇P

SMILES:

P(OCC)(OCC)(=O)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H23N2O7P/c1-4-21-24(20,22-5-2)11-6-12(23-10(11)8-17)16-7-9(3)13(18)15-14(16)19/h7,10-12,17H,4-6,8H2,1-3H3,(H,15,18,19)/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1939 kcal/mol

Physical Properties
Molecular Weight: 362.319 g/mol	logS: -1.17071	SlogP: 0.1138	Reactive groups: 0

Topological Properties
Globularity: 0.17795	Sterimol/B1: 2.11412	Sterimol/B2: 3.76391	Sterimol/B3: 4.79215
Sterimol/B4: 8.67357	Sterimol/L: 14.0709

Surface and Volume Properties
Accessible surface: 593.814	Positive charged surface: 403.314	Negative charged surface: 190.5	Volume: 316.75
Hydrophobic surface: 350.343	Hydrophilic surface: 243.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.