MMsINC Database Search


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

MMsINC code: MMs00695261

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCCC)cc1)C1CCCCC1

InChI:

InChI=1/C18H25NO3/c1-2-3-9-17(20)19-15-12-10-14(11-13-15)18(21)22-16-7-5-4-6-8-16/h10-13,16H,2-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7315 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.67941	SlogP: 4.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0226243	Sterimol/B1: 2.26738	Sterimol/B2: 3.04203	Sterimol/B3: 3.37999
Sterimol/B4: 6.90927	Sterimol/L: 20.4998

Surface and Volume Properties
Accessible surface: 615.106	Positive charged surface: 438.581	Negative charged surface: 176.525	Volume: 314.625
Hydrophobic surface: 519.008	Hydrophilic surface: 96.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.