MMsINC Database Search


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MMsINC code: MMs02990991

Type: Neutral
Formula: C₂₁H₂₄O

SMILES:

O=C1CC(CCC1CCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H24O/c1-2-6-19-13-14-20(15-21(19)22)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,19-20H,2,6,13-15H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9587 kcal/mol

Physical Properties
Molecular Weight: 292.422 g/mol	logS: -5.91408	SlogP: 5.6065	Reactive groups: 0

Topological Properties
Globularity: 0.0460058	Sterimol/B1: 1.97017	Sterimol/B2: 3.70493	Sterimol/B3: 3.88282
Sterimol/B4: 7.15336	Sterimol/L: 17.0731

Surface and Volume Properties
Accessible surface: 566.604	Positive charged surface: 333.348	Negative charged surface: 223.011	Volume: 316.375
Hydrophobic surface: 509.461	Hydrophilic surface: 57.143

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.