MMsINC Database Search


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MMsINC code: MMs02599811

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(CC)c1ccccc1\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C18H18O3/c1-3-21-18-7-5-4-6-14(18)9-11-17(20)15-12-13(2)8-10-16(15)19/h4-12,19H,3H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0056 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.45307	SlogP: 3.99542	Reactive groups: 1

Topological Properties
Globularity: 0.00825933	Sterimol/B1: 2.40952	Sterimol/B2: 2.46469	Sterimol/B3: 2.69665
Sterimol/B4: 8.02716	Sterimol/L: 16.1093

Surface and Volume Properties
Accessible surface: 558.386	Positive charged surface: 333.45	Negative charged surface: 224.937	Volume: 286.75
Hydrophobic surface: 461.425	Hydrophilic surface: 96.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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.