MMsINC Database Search


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MMsINC code: MMs03226641

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

O=C1c2c(cc(C)c(c2)C)C(=O)C=C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H20O2/c1-12(2)15-5-7-16(8-6-15)17-11-20(22)18-9-13(3)14(4)10-19(18)21(17)23/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.362 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -6.87905	SlogP: 4.88944	Reactive groups: 1

Topological Properties
Globularity: 0.0366687	Sterimol/B1: 2.97289	Sterimol/B2: 3.8505	Sterimol/B3: 4.76461
Sterimol/B4: 4.83965	Sterimol/L: 17.4035

Surface and Volume Properties
Accessible surface: 575.074	Positive charged surface: 334.966	Negative charged surface: 240.108	Volume: 312.5
Hydrophobic surface: 459.501	Hydrophilic surface: 115.573

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.