MMsINC Database Search


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

MMsINC code: MMs00267890

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7682 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.8674	SlogP: 3.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0256177	Sterimol/B1: 2.90947	Sterimol/B2: 3.38999	Sterimol/B3: 3.71386
Sterimol/B4: 6.9982	Sterimol/L: 19.3977

Surface and Volume Properties
Accessible surface: 606.177	Positive charged surface: 401.233	Negative charged surface: 204.944	Volume: 312.25
Hydrophobic surface: 435.116	Hydrophilic surface: 171.061

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00267891
ASINEX-ZINC02292243