MMsINC Database Search


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MMsINC code: MMs02401351

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(CCOC(=O)\C=C/c1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H18O3/c1-15-7-5-6-10-17(15)20-13-14-21-18(19)12-11-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4185 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.27762	SlogP: 3.63042	Reactive groups: 0

Topological Properties
Globularity: 0.0403491	Sterimol/B1: 2.08351	Sterimol/B2: 2.17224	Sterimol/B3: 4.39219
Sterimol/B4: 6.30749	Sterimol/L: 17.5764

Surface and Volume Properties
Accessible surface: 564.857	Positive charged surface: 352.995	Negative charged surface: 211.862	Volume: 286.375
Hydrophobic surface: 542.739	Hydrophilic surface: 22.118

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.