MMsINC Database Search


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MMsINC code: MMs02361110

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C

InChI:

InChI=1/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6121 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.96311	SlogP: 2.7455	Reactive groups: 0

Topological Properties
Globularity: 0.0447625	Sterimol/B1: 2.42732	Sterimol/B2: 2.95529	Sterimol/B3: 4.63146
Sterimol/B4: 6.70119	Sterimol/L: 13.0613

Surface and Volume Properties
Accessible surface: 452.974	Positive charged surface: 358.31	Negative charged surface: 94.6641	Volume: 216.375
Hydrophobic surface: 416.845	Hydrophilic surface: 36.129

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