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MMsINC code: MMs03186954

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

OC(CCc1ccccc1)C(O)=O

InChI:

InChI=1/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5133 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.41498	SlogP: 1.06467	Reactive groups: 0

Topological Properties
Globularity: 0.100274	Sterimol/B1: 2.33736	Sterimol/B2: 3.50355	Sterimol/B3: 3.8248
Sterimol/B4: 3.89517	Sterimol/L: 12.3788

Surface and Volume Properties
Accessible surface: 387.839	Positive charged surface: 225.218	Negative charged surface: 162.62	Volume: 175.875
Hydrophobic surface: 253.289	Hydrophilic surface: 134.55

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

MMs03186955
PUBCHEM-ZINC04975923