MMsINC Database Search


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MMsINC code: MMs00483273

Type: Neutral
Formula: C₁₁H₂₁N₃O₅

SMILES:

OC(=O)C(NC(=O)C(N)CCC(O)=O)CCCCN

InChI:

InChI=1/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5498 kcal/mol

Physical Properties
Molecular Weight: 275.305 g/mol	logS: 0.17349	SlogP: -1.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0942005	Sterimol/B1: 3.7461	Sterimol/B2: 4.06881	Sterimol/B3: 4.20731
Sterimol/B4: 6.20947	Sterimol/L: 16.0553

Surface and Volume Properties
Accessible surface: 532.901	Positive charged surface: 377.668	Negative charged surface: 155.233	Volume: 255.875
Hydrophobic surface: 199.236	Hydrophilic surface: 333.665

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.