MMsINC Database Search


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

MMsINC code: MMs02012565

Type: Ionized
Formula: C₁₆H₂₂NO₅-

SMILES:

O(CCC(C)C)c1cc(OCC(=O)NC(C(=O)[O-])C)ccc1

InChI:

InChI=1/C16H23NO5/c1-11(2)7-8-21-13-5-4-6-14(9-13)22-10-15(18)17-12(3)16(19)20/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4376 kcal/mol

Physical Properties
Molecular Weight: 308.354 g/mol	logS: -3.80113	SlogP: 0.7449	Reactive groups: 0

Topological Properties
Globularity: 0.0193613	Sterimol/B1: 2.39468	Sterimol/B2: 3.84732	Sterimol/B3: 4.14837
Sterimol/B4: 4.70549	Sterimol/L: 20.9384

Surface and Volume Properties
Accessible surface: 617.462	Positive charged surface: 391.728	Negative charged surface: 225.734	Volume: 303.625
Hydrophobic surface: 421.362	Hydrophilic surface: 196.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02012564
IFLAB-ZINC04071653