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MMsINC code: MMs02300191

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(ccc1)C(CC(O)=O)C

InChI:

InChI=1/C11H14O3/c1-8(6-11(12)13)9-4-3-5-10(7-9)14-2/h3-5,7-8H,6H2,1-2H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9447 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.86327	SlogP: 2.2734	Reactive groups: 0

Topological Properties
Globularity: 0.104795	Sterimol/B1: 2.37443	Sterimol/B2: 3.80315	Sterimol/B3: 3.85781
Sterimol/B4: 4.97274	Sterimol/L: 13.6175

Surface and Volume Properties
Accessible surface: 407.456	Positive charged surface: 274.614	Negative charged surface: 132.842	Volume: 193.375
Hydrophobic surface: 287.446	Hydrophilic surface: 120.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02300192
NCID-ZINC01663871