MMsINC Database Search


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MMsINC code: MMs02360281

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C12H14O3/c1-4-5-10-8-11(14-3)6-7-12(10)15-9(2)13/h4,6-8H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6815 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.94694	SlogP: 2.34897	Reactive groups: 0

Topological Properties
Globularity: 0.0801266	Sterimol/B1: 2.48143	Sterimol/B2: 2.97539	Sterimol/B3: 3.14214
Sterimol/B4: 7.80055	Sterimol/L: 12.6675

Surface and Volume Properties
Accessible surface: 436.013	Positive charged surface: 283.628	Negative charged surface: 152.385	Volume: 211
Hydrophobic surface: 345.278	Hydrophilic surface: 90.735

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.