MMsINC Database Search


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MMsINC code: MMs01337477

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1c(C)c(cc1C)C(OCc1ccccc1)=O

InChI:

InChI=1/C14H14O3/c1-10-8-13(11(2)17-10)14(15)16-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5352 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.75994	SlogP: 3.51984	Reactive groups: 0

Topological Properties
Globularity: 0.0734531	Sterimol/B1: 2.17457	Sterimol/B2: 3.61508	Sterimol/B3: 3.62038
Sterimol/B4: 7.11131	Sterimol/L: 13.9766

Surface and Volume Properties
Accessible surface: 484.553	Positive charged surface: 277.975	Negative charged surface: 206.577	Volume: 230
Hydrophobic surface: 437.919	Hydrophilic surface: 46.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.