MMsINC Database Search


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MMsINC code: MMs02401171

Type: Neutral
Formula: C₁₅H₃₀N₂O₄

SMILES:

OC(=O)C(NCCCCCNC(CCC)C(O)=O)CCC

InChI:

InChI=1/C15H30N2O4/c1-3-8-12(14(18)19)16-10-6-5-7-11-17-13(9-4-2)15(20)21/h12-13,16-17H,3-11H2,1-2H3,(H,18,19)(H,20,21)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.45 kcal/mol

Physical Properties
Molecular Weight: 302.415 g/mol	logS: -1.80981	SlogP: 1.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0220991	Sterimol/B1: 2.49563	Sterimol/B2: 2.91445	Sterimol/B3: 2.96357
Sterimol/B4: 7.49663	Sterimol/L: 18.6626

Surface and Volume Properties
Accessible surface: 637.192	Positive charged surface: 465.981	Negative charged surface: 171.211	Volume: 316.75
Hydrophobic surface: 401.726	Hydrophilic surface: 235.466

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