MMsINC Database Search


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

MMsINC code: MMs03502804

Type: Ionized
Formula: C₁₆H₁₇O₃-

SMILES:

O=C/1CCCC\C\1=C\c1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/p-1/b14-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1441 kcal/mol

Physical Properties
Molecular Weight: 257.309 g/mol	logS: -3.32796	SlogP: 2.0665	Reactive groups: 1

Topological Properties
Globularity: 0.0738144	Sterimol/B1: 2.38197	Sterimol/B2: 2.99541	Sterimol/B3: 4.93695
Sterimol/B4: 4.99441	Sterimol/L: 14.7266

Surface and Volume Properties
Accessible surface: 496.207	Positive charged surface: 301.432	Negative charged surface: 194.774	Volume: 257.5
Hydrophobic surface: 368.503	Hydrophilic surface: 127.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03502803
PUBCHEM-ZINC06030318