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MMsINC code: MMs02617049

Type: Ionized
Formula: C₁₈H₂₄NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H25NO4/c1-17(2,3)23-16(22)19-13-7-11-18(19,15(20)21)12-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0225 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -3.55538	SlogP: 2.13877	Reactive groups: 0

Topological Properties
Globularity: 0.143951	Sterimol/B1: 2.56809	Sterimol/B2: 3.3482	Sterimol/B3: 4.97948
Sterimol/B4: 8.29497	Sterimol/L: 14.2818

Surface and Volume Properties
Accessible surface: 562.411	Positive charged surface: 348.549	Negative charged surface: 213.862	Volume: 323.625
Hydrophobic surface: 441.205	Hydrophilic surface: 121.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02617048
PEPTECH-ZINC04241024