MMsINC Database Search


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MMsINC code: MMs02238952

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

OC1(CCCCC1)C(O)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H26O2/c1-16-6-10-18(11-7-16)21(23,19-12-8-17(2)9-13-19)20(22)14-4-3-5-15-20/h6-13,22-23H,3-5,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.106 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -5.14024	SlogP: 4.54604	Reactive groups: 0

Topological Properties
Globularity: 0.191889	Sterimol/B1: 2.5389	Sterimol/B2: 3.35281	Sterimol/B3: 4.4822
Sterimol/B4: 9.88191	Sterimol/L: 14.0614

Surface and Volume Properties
Accessible surface: 558.898	Positive charged surface: 375.661	Negative charged surface: 183.237	Volume: 325.25
Hydrophobic surface: 525.63	Hydrophilic surface: 33.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.