MMsINC Database Search


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MMsINC code: MMs02443776

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O=C1C(=CC(C=C1C)=C(c1ccccc1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0818 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -5.49052	SlogP: 4.78109	Reactive groups: 1

Topological Properties
Globularity: 0.145687	Sterimol/B1: 3.44415	Sterimol/B2: 3.56315	Sterimol/B3: 3.65061
Sterimol/B4: 8.61729	Sterimol/L: 11.463

Surface and Volume Properties
Accessible surface: 549.579	Positive charged surface: 310.553	Negative charged surface: 235.937	Volume: 302.75
Hydrophobic surface: 515.565	Hydrophilic surface: 34.014

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.