MMsINC Database Search


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MMsINC code: MMs00604872

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C19H18O3/c1-12-13(2)19(20)22-18-11-16(9-10-17(12)18)21-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.373 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.26384	SlogP: 4.6345	Reactive groups: 0

Topological Properties
Globularity: 0.0447781	Sterimol/B1: 2.64678	Sterimol/B2: 3.06886	Sterimol/B3: 4.22568
Sterimol/B4: 6.46317	Sterimol/L: 16.8086

Surface and Volume Properties
Accessible surface: 541.715	Positive charged surface: 310.767	Negative charged surface: 230.947	Volume: 293.25
Hydrophobic surface: 461.72	Hydrophilic surface: 79.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.