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MMsINC code: MMs02180584

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1c(C)c(C)c(cc1C)C(O)=O

InChI:

InChI=1/C11H14O3/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5H,1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8416 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.19952	SlogP: 2.31866	Reactive groups: 0

Topological Properties
Globularity: 0.0678302	Sterimol/B1: 2.36482	Sterimol/B2: 2.49037	Sterimol/B3: 3.09551
Sterimol/B4: 7.01426	Sterimol/L: 11.3735

Surface and Volume Properties
Accessible surface: 392.559	Positive charged surface: 265.328	Negative charged surface: 127.231	Volume: 193.75
Hydrophobic surface: 299.866	Hydrophilic surface: 92.693

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

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

MMs02180585
MDPI-ZINC03847148