MMsINC Database Search


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MMsINC code: MMs03958882

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4112 kcal/mol

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

Topological Properties
Globularity: 0.0593983	Sterimol/B1: 3.21062	Sterimol/B2: 3.75087	Sterimol/B3: 5.15821
Sterimol/B4: 7.81648	Sterimol/L: 16.1939

Surface and Volume Properties
Accessible surface: 639.378	Positive charged surface: 438.135	Negative charged surface: 201.242	Volume: 337
Hydrophobic surface: 495.6	Hydrophilic surface: 143.778

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.