MMsINC Database Search


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MMsINC code: MMs03944947

Type: Neutral
Formula: C₁₄H₂₀N₂O₇

SMILES:

O1C(COC(=O)C(C)(C)C)C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C14H20N2O7/c1-14(2,3)12(20)22-6-7-9(18)10(19)11(23-7)16-5-4-8(17)15-13(16)21/h4-5,7,9-11,18-19H,6H2,1-3H3,(H,15,17,21)/t7-,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0551 kcal/mol

Physical Properties
Molecular Weight: 328.321 g/mol	logS: -1.09503	SlogP: -0.9121	Reactive groups: 0

Topological Properties
Globularity: 0.0965198	Sterimol/B1: 2.69944	Sterimol/B2: 4.55029	Sterimol/B3: 4.65726
Sterimol/B4: 6.29222	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 561.167	Positive charged surface: 356.465	Negative charged surface: 204.702	Volume: 290.125
Hydrophobic surface: 285.202	Hydrophilic surface: 275.965

Pharmacophoric Properties
Hydrogen bond donors: 3	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.