MMsINC Database Search


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MMsINC code: MMs00692599

Type: Neutral
Formula: C₂₁H₂₂O₂

SMILES:

O=C1CCCCC1C(CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22O2/c22-20-14-8-7-13-18(20)19(16-9-3-1-4-10-16)15-21(23)17-11-5-2-6-12-17/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.703 kcal/mol

Physical Properties
Molecular Weight: 306.405 g/mol	logS: -4.31299	SlogP: 4.8025	Reactive groups: 0

Topological Properties
Globularity: 0.118139	Sterimol/B1: 2.51505	Sterimol/B2: 3.47266	Sterimol/B3: 4.28637
Sterimol/B4: 9.3625	Sterimol/L: 14.9814

Surface and Volume Properties
Accessible surface: 561.308	Positive charged surface: 351.621	Negative charged surface: 209.687	Volume: 316.5
Hydrophobic surface: 522.507	Hydrophilic surface: 38.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.