MMsINC Database Search


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MMsINC code: MMs02879987

Type: Neutral
Formula: C₂₅H₃₆O₂

SMILES:

Oc1c(cc(cc1C)C)C(CCCCCC(C)C)c1cc(cc(C)c1O)C

InChI:

InChI=1/C25H36O2/c1-16(2)10-8-7-9-11-21(22-14-17(3)12-19(5)24(22)26)23-15-18(4)13-20(6)25(23)27/h12-16,21,26-27H,7-11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2316 kcal/mol

Physical Properties
Molecular Weight: 368.561 g/mol	logS: -7.85445	SlogP: 7.06988	Reactive groups: 0

Topological Properties
Globularity: 0.197315	Sterimol/B1: 2.09546	Sterimol/B2: 3.29527	Sterimol/B3: 7.22611
Sterimol/B4: 8.81417	Sterimol/L: 17.7597

Surface and Volume Properties
Accessible surface: 720.876	Positive charged surface: 511.396	Negative charged surface: 209.481	Volume: 412
Hydrophobic surface: 620.698	Hydrophilic surface: 100.178

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.