MMsINC Database Search


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MMsINC code: MMs02401170

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.581 kcal/mol

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

Topological Properties
Globularity: 0.0469866	Sterimol/B1: 2.41483	Sterimol/B2: 3.13894	Sterimol/B3: 4.90288
Sterimol/B4: 6.39925	Sterimol/L: 19.233

Surface and Volume Properties
Accessible surface: 639.074	Positive charged surface: 473.913	Negative charged surface: 165.161	Volume: 317.875
Hydrophobic surface: 401.608	Hydrophilic surface: 237.466

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.