MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00482889

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(C)(C)c1ccc(cc1)-c1ccccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C18H19NO4/c1-18(2,23-17(22)19-12-16(20)21)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.367 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.68447	SlogP: 3.711	Reactive groups: 0

Topological Properties
Globularity: 0.0335409	Sterimol/B1: 2.3476	Sterimol/B2: 2.48109	Sterimol/B3: 4.66653
Sterimol/B4: 6.88505	Sterimol/L: 19.0108

Surface and Volume Properties
Accessible surface: 580.491	Positive charged surface: 322.676	Negative charged surface: 244.839	Volume: 303.75
Hydrophobic surface: 398.055	Hydrophilic surface: 182.436

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs00482890
BACHEM-ZINC02384829