MMsINC Database Search


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MMsINC code: MMs00482996

Type: Neutral
Formula: C₁₁H₂₁N₃O₅

SMILES:

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

InChI:

InChI=1/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)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)=31.9681 kcal/mol

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

Topological Properties
Globularity: 0.10303	Sterimol/B1: 3.89447	Sterimol/B2: 4.17022	Sterimol/B3: 4.38108
Sterimol/B4: 6.00394	Sterimol/L: 15.9401

Surface and Volume Properties
Accessible surface: 535.519	Positive charged surface: 381.171	Negative charged surface: 154.348	Volume: 256.875
Hydrophobic surface: 202.214	Hydrophilic surface: 333.305

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.