MMsINC Database Search


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MMsINC code: MMs00057331

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O=C(\C=C\c1c2c(ccc1)cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C21H18O/c1-15-10-12-19(16(2)14-15)21(22)13-11-18-8-5-7-17-6-3-4-9-20(17)18/h3-14H,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.119 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -6.78923	SlogP: 5.35274	Reactive groups: 1

Topological Properties
Globularity: 0.00454487	Sterimol/B1: 2.34867	Sterimol/B2: 2.51349	Sterimol/B3: 3.913
Sterimol/B4: 5.90916	Sterimol/L: 17.5035

Surface and Volume Properties
Accessible surface: 552.305	Positive charged surface: 288.123	Negative charged surface: 253.272	Volume: 300.625
Hydrophobic surface: 528.839	Hydrophilic surface: 23.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.