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MMsINC code: MMs01783993

Type: Ionized
Formula: C₁₈H₂₆NO₄-

SMILES:

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

InChI:

InChI=1/C18H27NO4/c1-13(2)6-4-5-11-23-15-9-7-14(8-10-15)16(18(21)22)12-17(20)19-3/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1093 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -4.24549	SlogP: 1.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0258297	Sterimol/B1: 2.13376	Sterimol/B2: 3.29048	Sterimol/B3: 4.94763
Sterimol/B4: 6.42966	Sterimol/L: 21.3147

Surface and Volume Properties
Accessible surface: 638.679	Positive charged surface: 445.958	Negative charged surface: 192.721	Volume: 328.625
Hydrophobic surface: 487.712	Hydrophilic surface: 150.967

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

search links for this molecule:

Parent related molecule:

MMs01783992
IBS-ZINC02097531