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MMsINC code: MMs02616558

Type: Ionized
Formula: C₁₉H₂₈NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)CC(=O)[O-]

InChI:

InChI=1/C19H29NO4/c1-18(2,3)14-9-7-13(8-10-14)11-15(12-16(21)22)20-17(23)24-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,23)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1214 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -4.80872	SlogP: 2.55987	Reactive groups: 0

Topological Properties
Globularity: 0.152743	Sterimol/B1: 3.35085	Sterimol/B2: 4.2989	Sterimol/B3: 4.63191
Sterimol/B4: 8.08068	Sterimol/L: 14.3584

Surface and Volume Properties
Accessible surface: 583.585	Positive charged surface: 385.29	Negative charged surface: 198.295	Volume: 349.875
Hydrophobic surface: 383.805	Hydrophilic surface: 199.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02616557
PEPTECH-ZINC02504871