MMsINC Database Search


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MMsINC code: MMs00928057

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

OC(=O)C(CC(O)=O)(C)c1ccccc1

InChI:

InChI=1/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4247 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.36984	SlogP: 1.5036	Reactive groups: 0

Topological Properties
Globularity: 0.192168	Sterimol/B1: 2.30854	Sterimol/B2: 3.06948	Sterimol/B3: 5.08524
Sterimol/B4: 5.73924	Sterimol/L: 12.1299

Surface and Volume Properties
Accessible surface: 388.469	Positive charged surface: 219.441	Negative charged surface: 169.028	Volume: 192.5
Hydrophobic surface: 218.656	Hydrophilic surface: 169.813

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00928058
CHEMDIV-ZINC04122119