MMsINC Database Search


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MMsINC code: MMs02338066

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O(Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C21H28O2/c1-20(2,3)17-12-16(13-18(19(17)22)21(4,5)6)23-14-15-10-8-7-9-11-15/h7-13,22H,14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.821 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -6.25347	SlogP: 5.8326	Reactive groups: 0

Topological Properties
Globularity: 0.103841	Sterimol/B1: 2.31758	Sterimol/B2: 3.63673	Sterimol/B3: 3.66189
Sterimol/B4: 9.73356	Sterimol/L: 15.0863

Surface and Volume Properties
Accessible surface: 597.22	Positive charged surface: 379.398	Negative charged surface: 217.822	Volume: 340.625
Hydrophobic surface: 474.614	Hydrophilic surface: 122.606

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

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Ions/Tautomers related molecules: no related molecules available.