MMsINC Database Search


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MMsINC code: MMs01983775

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1c2cc(OCC=C(C)C)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C20H18O3/c1-14(2)10-11-22-17-9-8-16-12-18(15-6-4-3-5-7-15)20(21)23-19(16)13-17/h3-10,12-13H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.394 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.7559	SlogP: 4.4912	Reactive groups: 0

Topological Properties
Globularity: 0.028259	Sterimol/B1: 2.45173	Sterimol/B2: 2.53278	Sterimol/B3: 4.15195
Sterimol/B4: 5.5736	Sterimol/L: 19.8167

Surface and Volume Properties
Accessible surface: 584.585	Positive charged surface: 337.968	Negative charged surface: 246.617	Volume: 307.625
Hydrophobic surface: 503.67	Hydrophilic surface: 80.915

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.