MMsINC Database Search


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MMsINC code: MMs02486499

Type: Neutral
Formula: C₁₂H₂₁NO₆

SMILES:

O1C(C)C(OC(=O)C)C(N(C)C)C(OC(=O)C)C1O

InChI:

InChI=1/C12H21NO6/c1-6-10(18-7(2)14)9(13(4)5)11(12(16)17-6)19-8(3)15/h6,9-12,16H,1-5H3/t6-,9+,10+,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5923 kcal/mol

Physical Properties
Molecular Weight: 275.301 g/mol	logS: -0.61637	SlogP: -0.4829	Reactive groups: 0

Topological Properties
Globularity: 0.652301	Sterimol/B1: 3.00509	Sterimol/B2: 4.24028	Sterimol/B3: 5.97397
Sterimol/B4: 6.44577	Sterimol/L: 10.2534

Surface and Volume Properties
Accessible surface: 475.611	Positive charged surface: 347.701	Negative charged surface: 127.911	Volume: 257.875
Hydrophobic surface: 361.245	Hydrophilic surface: 114.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.