MMsINC Database Search


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MMsINC code: MMs02859086

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

O(C(=O)C(C(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H20O2/c1-24-22(23)21(19-15-9-4-10-16-19)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-16,20-21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.824 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -5.17447	SlogP: 4.7753	Reactive groups: 0

Topological Properties
Globularity: 0.22476	Sterimol/B1: 2.2344	Sterimol/B2: 3.45673	Sterimol/B3: 4.18975
Sterimol/B4: 9.09482	Sterimol/L: 13.5491

Surface and Volume Properties
Accessible surface: 554.142	Positive charged surface: 356.553	Negative charged surface: 197.589	Volume: 328.625
Hydrophobic surface: 530.441	Hydrophilic surface: 23.701

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

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Ions/Tautomers related molecules: no related molecules available.