MMsINC Database Search


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MMsINC code: MMs00540379

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(C(=O)N(NC(=O)C(O)(CCC)CCC)c1ccc(cc1)C)C

InChI:

InChI=1/C17H26N2O4/c1-5-11-17(22,12-6-2)15(20)18-19(16(21)23-4)14-9-7-13(3)8-10-14/h7-10,22H,5-6,11-12H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5371 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -4.20207	SlogP: 2.93032	Reactive groups: 0

Topological Properties
Globularity: 0.106724	Sterimol/B1: 2.00924	Sterimol/B2: 2.74415	Sterimol/B3: 4.60931
Sterimol/B4: 10.4672	Sterimol/L: 16.2864

Surface and Volume Properties
Accessible surface: 605.406	Positive charged surface: 430.163	Negative charged surface: 175.243	Volume: 327.625
Hydrophobic surface: 482.066	Hydrophilic surface: 123.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.