MMsINC Database Search


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MMsINC code: MMs02398909

Type: Neutral
Formula: C₁₆H₃₂N₂O₄

SMILES:

OC(=O)C(NCCCCCCNC(CCC)C(O)=O)CCC

InChI:

InChI=1/C16H32N2O4/c1-3-9-13(15(19)20)17-11-7-5-6-8-12-18-14(10-4-2)16(21)22/h13-14,17-18H,3-12H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7216 kcal/mol

Physical Properties
Molecular Weight: 316.442 g/mol	logS: -2.01158	SlogP: 2.2326	Reactive groups: 0

Topological Properties
Globularity: 0.0391353	Sterimol/B1: 2.51663	Sterimol/B2: 2.55572	Sterimol/B3: 4.75387
Sterimol/B4: 6.7916	Sterimol/L: 19.9711

Surface and Volume Properties
Accessible surface: 669.58	Positive charged surface: 499.744	Negative charged surface: 169.836	Volume: 339.25
Hydrophobic surface: 432.138	Hydrophilic surface: 237.442

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.