MMsINC Database Search


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MMsINC code: MMs03522430

Type: Neutral
Formula: C₁₃H₂₀N₂O₇

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=O)N(CC(O)CO)C1=O

InChI:

InChI=1/C13H20N2O7/c1-7-3-14(11-2-9(19)10(6-17)22-11)13(21)15(12(7)20)4-8(18)5-16/h3,8-11,16-19H,2,4-6H2,1H3/t8-,9+,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4387 kcal/mol

Physical Properties
Molecular Weight: 316.31 g/mol	logS: 0.21816	SlogP: -2.0242	Reactive groups: 0

Topological Properties
Globularity: 0.122661	Sterimol/B1: 2.03607	Sterimol/B2: 4.12658	Sterimol/B3: 4.45364
Sterimol/B4: 7.23432	Sterimol/L: 15.0418

Surface and Volume Properties
Accessible surface: 540.564	Positive charged surface: 384.869	Negative charged surface: 155.695	Volume: 279.5
Hydrophobic surface: 291.509	Hydrophilic surface: 249.055

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.