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MMsINC code: MMs01229191

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9802 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.13541	SlogP: 2.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0368339	Sterimol/B1: 2.43068	Sterimol/B2: 3.58034	Sterimol/B3: 3.88876
Sterimol/B4: 4.60618	Sterimol/L: 14.1205

Surface and Volume Properties
Accessible surface: 419.275	Positive charged surface: 266.544	Negative charged surface: 152.732	Volume: 194.75
Hydrophobic surface: 275.889	Hydrophilic surface: 143.386

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

MMs01229192
ENAMINE-ZINC00372013