MMsINC Database Search


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

MMsINC code: MMs02254048

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O=C1CCCC(C(O)=O)C1c1ccccc1

InChI:

InChI=1/C13H14O3/c14-11-8-4-7-10(13(15)16)12(11)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,15,16)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1569 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -1.81244	SlogP: 2.224	Reactive groups: 0

Topological Properties
Globularity: 0.294604	Sterimol/B1: 2.85277	Sterimol/B2: 4.46577	Sterimol/B3: 4.51058
Sterimol/B4: 5.21018	Sterimol/L: 10.5766

Surface and Volume Properties
Accessible surface: 399.995	Positive charged surface: 243.434	Negative charged surface: 156.56	Volume: 205.625
Hydrophobic surface: 287.46	Hydrophilic surface: 112.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02254049
NCID-ZINC01600966