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MMsINC code: MMs02617244

Type: Ionized
Formula: C₁₈H₂₄NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1ccccc1C

InChI:

InChI=1/C18H25NO4/c1-12-7-5-6-8-14(12)9-13-10-15(16(20)21)19(11-13)17(22)23-18(2,3)4/h5-8,13,15H,9-11H2,1-4H3,(H,20,21)/p-1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6755 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -3.70209	SlogP: 1.91299	Reactive groups: 0

Topological Properties
Globularity: 0.108681	Sterimol/B1: 2.9943	Sterimol/B2: 4.56804	Sterimol/B3: 5.77548
Sterimol/B4: 6.24437	Sterimol/L: 14.196

Surface and Volume Properties
Accessible surface: 586.21	Positive charged surface: 358.495	Negative charged surface: 227.715	Volume: 323.125
Hydrophobic surface: 444.248	Hydrophilic surface: 141.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02617243
PEPTECH-ZINC04241371