MMsINC Database Search


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MMsINC code: MMs02177519

Type: Neutral
Formula: C₂₁H₂₂O

SMILES:

O=C(CC=1CCC(CC=1)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H22O/c1-17(22)16-18-12-14-21(15-13-18,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 290.406 g/mol	logS: -5.04122	SlogP: 5.0621	Reactive groups: 1

Topological Properties
Globularity: 0.161934	Sterimol/B1: 3.56898	Sterimol/B2: 3.69932	Sterimol/B3: 3.84605
Sterimol/B4: 7.58486	Sterimol/L: 14.9749

Surface and Volume Properties
Accessible surface: 530.548	Positive charged surface: 336.815	Negative charged surface: 193.733	Volume: 306.375
Hydrophobic surface: 497.599	Hydrophilic surface: 32.949

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

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Ions/Tautomers related molecules: no related molecules available.