MMsINC Database Search


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

MMsINC code: MMs02899008

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

OC(C(O)=O)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H12O3/c1-13(16,12(14)15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,16H,1H3,(H,14,15)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.774 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.35683	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0856875	Sterimol/B1: 2.4606	Sterimol/B2: 3.31575	Sterimol/B3: 4.6881
Sterimol/B4: 5.03721	Sterimol/L: 12.4026

Surface and Volume Properties
Accessible surface: 414.386	Positive charged surface: 215.638	Negative charged surface: 188.391	Volume: 207.5
Hydrophobic surface: 278.901	Hydrophilic surface: 135.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02899009
PUBCHEM-ZINC02547769