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MMsINC code: MMs01825355

Type: Ionized
Formula: C₁₈H₂₆NO₄-

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C18H27NO4/c1-4-5-6-11-23-15-9-7-14(8-10-15)17(20)19-16(18(21)22)12-13(2)3/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1516 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -4.95652	SlogP: 2.15	Reactive groups: 0

Topological Properties
Globularity: 0.0564796	Sterimol/B1: 2.58239	Sterimol/B2: 4.32499	Sterimol/B3: 5.29616
Sterimol/B4: 6.08575	Sterimol/L: 19.9715

Surface and Volume Properties
Accessible surface: 640.661	Positive charged surface: 421.661	Negative charged surface: 219	Volume: 332.5
Hydrophobic surface: 467.732	Hydrophilic surface: 172.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01825354
IBS-ZINC02292269