MMsINC Database Search


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MMsINC code: MMs03266695

Type: Neutral
Formula: C₁₁H₂₁NO₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1N1CCCCC1

InChI:

InChI=1/C11H21NO5/c13-6-7-8(14)9(15)10(16)11(17-7)12-4-2-1-3-5-12/h7-11,13-16H,1-6H2/t7-,8-,9+,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5995 kcal/mol

Physical Properties
Molecular Weight: 247.291 g/mol	logS: 0.39537	SlogP: -1.7278	Reactive groups: 0

Topological Properties
Globularity: 0.140759	Sterimol/B1: 3.19082	Sterimol/B2: 4.17613	Sterimol/B3: 5.23008
Sterimol/B4: 5.24443	Sterimol/L: 12.523

Surface and Volume Properties
Accessible surface: 452.636	Positive charged surface: 362.86	Negative charged surface: 89.7755	Volume: 231.5
Hydrophobic surface: 285.837	Hydrophilic surface: 166.799

Pharmacophoric Properties
Hydrogen bond donors: 4	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.