MMsINC Database Search


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MMsINC code: MMs02393740

Type: Neutral
Formula: C₁₁H₂₁NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)CCCC)C1O

InChI:

InChI=1/C11H21NO6/c1-2-3-4-7(14)12-8-10(16)9(15)6(5-13)18-11(8)17/h6,8-11,13,15-17H,2-5H2,1H3,(H,12,14)/t6-,8-,9+,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7095 kcal/mol

Physical Properties
Molecular Weight: 263.29 g/mol	logS: -0.36473	SlogP: -1.9073	Reactive groups: 0

Topological Properties
Globularity: 0.0557731	Sterimol/B1: 3.3303	Sterimol/B2: 3.39169	Sterimol/B3: 3.5441
Sterimol/B4: 4.62344	Sterimol/L: 16.5297

Surface and Volume Properties
Accessible surface: 497.9	Positive charged surface: 388.703	Negative charged surface: 109.197	Volume: 242.5
Hydrophobic surface: 265.884	Hydrophilic surface: 232.016

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.