MMsINC Database Search


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MMsINC code: MMs03958883

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(C(=O)C(NC(=O)CCC(=O)NC(C)(C)C)Cc1ccccc1)C

InChI:

InChI=1/C18H26N2O4/c1-18(2,3)20-16(22)11-10-15(21)19-14(17(23)24-4)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,21)(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3501 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.91869	SlogP: 1.58177	Reactive groups: 0

Topological Properties
Globularity: 0.0594678	Sterimol/B1: 2.31428	Sterimol/B2: 4.65307	Sterimol/B3: 5.49579
Sterimol/B4: 7.47894	Sterimol/L: 16.1937

Surface and Volume Properties
Accessible surface: 638.361	Positive charged surface: 438.03	Negative charged surface: 200.331	Volume: 336.75
Hydrophobic surface: 494.771	Hydrophilic surface: 143.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.