MMsINC Database Search


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

MMsINC code: MMs00701285

Type: Ionized
Formula: C₁₆H₁₇O₅-

SMILES:

O1c2cc(O)c(cc2C=C(C(=O)[O-])C1=O)CCCCCC

InChI:

InChI=1/C16H18O5/c1-2-3-4-5-6-10-7-11-8-12(15(18)19)16(20)21-14(11)9-13(10)17/h7-9,17H,2-6H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6809 kcal/mol

Physical Properties
Molecular Weight: 289.307 g/mol	logS: -5.4115	SlogP: 1.56727	Reactive groups: 0

Topological Properties
Globularity: 0.0474829	Sterimol/B1: 2.26617	Sterimol/B2: 4.08187	Sterimol/B3: 4.45354
Sterimol/B4: 6.04285	Sterimol/L: 17.7454

Surface and Volume Properties
Accessible surface: 543.711	Positive charged surface: 323.252	Negative charged surface: 220.459	Volume: 273.75
Hydrophobic surface: 328.051	Hydrophilic surface: 215.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00701284
CHEMBRIDGE-ZINC02066814