MMsINC Database Search


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MMsINC code: MMs00993788

Type: Neutral
Formula: C₂₈H₃₄O₃

SMILES:

O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(OCCC)COCCC

InChI:

InChI=1/C28H34O3/c1-3-20-29-22-27(30-21-4-2)23-31-28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,3-4,20-23H2,1-2H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.23 kcal/mol

Physical Properties
Molecular Weight: 418.577 g/mol	logS: -6.38012	SlogP: 6.5284	Reactive groups: 0

Topological Properties
Globularity: 0.200868	Sterimol/B1: 4.3382	Sterimol/B2: 4.45152	Sterimol/B3: 6.95956
Sterimol/B4: 8.64489	Sterimol/L: 17.7365

Surface and Volume Properties
Accessible surface: 767.182	Positive charged surface: 512.85	Negative charged surface: 254.333	Volume: 445.875
Hydrophobic surface: 716.221	Hydrophilic surface: 50.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.