MMsINC Database Search


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MMsINC code: MMs02175878

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(cc(C)c1C(OC)=O)C

InChI:

InChI=1/C11H14O3/c1-7-5-8(2)10(11(12)14-4)9(6-7)13-3/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4741 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.76483	SlogP: 2.09864	Reactive groups: 0

Topological Properties
Globularity: 0.0561966	Sterimol/B1: 2.65618	Sterimol/B2: 3.49358	Sterimol/B3: 4.12245
Sterimol/B4: 6.52781	Sterimol/L: 11.8944

Surface and Volume Properties
Accessible surface: 419.272	Positive charged surface: 302.884	Negative charged surface: 116.388	Volume: 199.25
Hydrophobic surface: 380.983	Hydrophilic surface: 38.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.