MMsINC Database Search


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MMsINC code: MMs02422843

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

OCCc1ccccc1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20O/c22-16-15-17-9-7-8-14-20(17)21(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-14,21-22H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.492 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -4.97621	SlogP: 4.40157	Reactive groups: 0

Topological Properties
Globularity: 0.465419	Sterimol/B1: 2.34816	Sterimol/B2: 4.53659	Sterimol/B3: 5.67271
Sterimol/B4: 8.77285	Sterimol/L: 11.6896

Surface and Volume Properties
Accessible surface: 535.235	Positive charged surface: 313.937	Negative charged surface: 221.298	Volume: 304.375
Hydrophobic surface: 482.118	Hydrophilic surface: 53.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.