MMsINC Database Search


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MMsINC code: MMs00692601

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3408 kcal/mol

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

Topological Properties
Globularity: 0.115611	Sterimol/B1: 2.527	Sterimol/B2: 3.49997	Sterimol/B3: 4.22051
Sterimol/B4: 9.34858	Sterimol/L: 15.1076

Surface and Volume Properties
Accessible surface: 561.678	Positive charged surface: 345.468	Negative charged surface: 216.21	Volume: 317.5
Hydrophobic surface: 517.009	Hydrophilic surface: 44.669

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.