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MMsINC code: MMs01825354

Type: Neutral
Formula: C₁₈H₂₇NO₄

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)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5463 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -4.69607	SlogP: 3.4847	Reactive groups: 0

Topological Properties
Globularity: 0.0502012	Sterimol/B1: 3.45544	Sterimol/B2: 3.53191	Sterimol/B3: 4.7137
Sterimol/B4: 6.59156	Sterimol/L: 18.9434

Surface and Volume Properties
Accessible surface: 644.251	Positive charged surface: 426.903	Negative charged surface: 217.348	Volume: 330.5
Hydrophobic surface: 457.333	Hydrophilic surface: 186.918

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01825355
IBS-ZINC02292269