MMsINC Database Search


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MMsINC code: MMs02322725

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

Oc1c(cc(cc1Cc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C21H20O/c1-16-12-19(14-17-8-4-2-5-9-17)21(22)20(13-16)15-18-10-6-3-7-11-18/h2-13,22H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1736 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -5.10271	SlogP: 4.88216	Reactive groups: 0

Topological Properties
Globularity: 0.0972411	Sterimol/B1: 1.969	Sterimol/B2: 3.85363	Sterimol/B3: 3.93337
Sterimol/B4: 8.63581	Sterimol/L: 15.2584

Surface and Volume Properties
Accessible surface: 558.849	Positive charged surface: 336.786	Negative charged surface: 222.063	Volume: 308.375
Hydrophobic surface: 545.123	Hydrophilic surface: 13.726

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.