MMsINC Database Search


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MMsINC code: MMs03779620

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

OC1C(O)C(N2C=C(C)C(=O)NC2=O)CC1CO

InChI:

InChI=1/C11H16N2O5/c1-5-3-13(11(18)12-10(5)17)7-2-6(4-14)8(15)9(7)16/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2834 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.14333	SlogP: -1.4554	Reactive groups: 0

Topological Properties
Globularity: 0.134279	Sterimol/B1: 2.46906	Sterimol/B2: 3.88274	Sterimol/B3: 3.98517
Sterimol/B4: 4.46866	Sterimol/L: 13.8933

Surface and Volume Properties
Accessible surface: 446.738	Positive charged surface: 306.633	Negative charged surface: 140.105	Volume: 224.5
Hydrophobic surface: 222.69	Hydrophilic surface: 224.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.