MMsINC Database Search


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MMsINC code: MMs02891022

Type: Neutral
Formula: C₂₈H₃₈O₂

SMILES:

Oc1c(c2CCCCc2cc1C(C)(C)C)-c1c2CCCCc2cc(C(C)(C)C)c1O

InChI:

InChI=1/C28H38O2/c1-27(2,3)21-15-17-11-7-9-13-19(17)23(25(21)29)24-20-14-10-8-12-18(20)16-22(26(24)30)28(4,5)6/h15-16,29-30H,7-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.876 kcal/mol

Physical Properties
Molecular Weight: 406.61 g/mol	logS: -10.2521	SlogP: 7.11728	Reactive groups: 0

Topological Properties
Globularity: 0.397963	Sterimol/B1: 3.82666	Sterimol/B2: 4.94712	Sterimol/B3: 5.76348
Sterimol/B4: 6.60247	Sterimol/L: 14.9555

Surface and Volume Properties
Accessible surface: 672.719	Positive charged surface: 484.602	Negative charged surface: 188.117	Volume: 432.75
Hydrophobic surface: 541.112	Hydrophilic surface: 131.607

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.