MMsINC Database Search


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MMsINC code: MMs02759772

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

OC(\C(=C\c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O/c22-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16,21-22H/b20-16+/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.321 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -5.20711	SlogP: 5.0563	Reactive groups: 0

Topological Properties
Globularity: 0.204245	Sterimol/B1: 2.56784	Sterimol/B2: 3.8136	Sterimol/B3: 5.84564
Sterimol/B4: 6.43071	Sterimol/L: 13.6707

Surface and Volume Properties
Accessible surface: 516.265	Positive charged surface: 295.358	Negative charged surface: 220.907	Volume: 301.25
Hydrophobic surface: 479.975	Hydrophilic surface: 36.29

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

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Ions/Tautomers related molecules: no related molecules available.