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MMsINC code: MMs02313525

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

OC(C(O)=O)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12O3/c1-13(16,12(14)15)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,16H,1H3,(H,14,15)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.25 kcal/mol

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

Topological Properties
Globularity: 0.161738	Sterimol/B1: 2.35131	Sterimol/B2: 4.15774	Sterimol/B3: 4.93775
Sterimol/B4: 5.89582	Sterimol/L: 10.7166

Surface and Volume Properties
Accessible surface: 397.126	Positive charged surface: 217.455	Negative charged surface: 171.295	Volume: 203.5
Hydrophobic surface: 271.597	Hydrophilic surface: 125.529

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

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Ions/Tautomers related molecules

MMs02313526
NCID-ZINC01678881