MMsINC Database Search


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MMsINC code: MMs03495651

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

Oc1ccc(cc1)C(CCCCCCCc1ccc(O)cc1)C

InChI:

InChI=1/C21H28O2/c1-17(19-11-15-21(23)16-12-19)7-5-3-2-4-6-8-18-9-13-20(22)14-10-18/h9-17,22-23H,2-8H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9328 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -6.75882	SlogP: 5.78457	Reactive groups: 0

Topological Properties
Globularity: 0.0387514	Sterimol/B1: 1.969	Sterimol/B2: 3.15771	Sterimol/B3: 4.45944
Sterimol/B4: 5.74282	Sterimol/L: 22.4408

Surface and Volume Properties
Accessible surface: 656.242	Positive charged surface: 444.446	Negative charged surface: 211.796	Volume: 342.5
Hydrophobic surface: 533.891	Hydrophilic surface: 122.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.