MMsINC Database Search


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MMsINC code: MMs02376172

Type: Neutral
Formula: C₂₁H₂₂O

SMILES:

O=C1C2CC(CC2)C1(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H22O/c22-20-18-11-12-19(13-18)21(20,14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.334 kcal/mol

Physical Properties
Molecular Weight: 290.406 g/mol	logS: -4.26092	SlogP: 4.45714	Reactive groups: 0

Topological Properties
Globularity: 0.182921	Sterimol/B1: 2.27375	Sterimol/B2: 3.05028	Sterimol/B3: 4.00778
Sterimol/B4: 8.96282	Sterimol/L: 12.9575

Surface and Volume Properties
Accessible surface: 505.02	Positive charged surface: 299.852	Negative charged surface: 205.169	Volume: 302
Hydrophobic surface: 483.665	Hydrophilic surface: 21.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.