MMsINC Database Search


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MMsINC code: MMs01082838

Type: Neutral
Formula: C₂₈H₃₀O₂

SMILES:

O=C(C(CC)C)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)C(CC)C

InChI:

InChI=1/C28H30O2/c1-5-19(3)27(29)25-15-11-23(12-16-25)21-7-9-22(10-8-21)24-13-17-26(18-14-24)28(30)20(4)6-2/h7-20H,5-6H2,1-4H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.694 kcal/mol

Physical Properties
Molecular Weight: 398.546 g/mol	logS: -8.6997	SlogP: 7.4782	Reactive groups: 0

Topological Properties
Globularity: 0.0142981	Sterimol/B1: 2.17566	Sterimol/B2: 2.36831	Sterimol/B3: 4.30531
Sterimol/B4: 6.10229	Sterimol/L: 24.7836

Surface and Volume Properties
Accessible surface: 726.763	Positive charged surface: 400.389	Negative charged surface: 307.378	Volume: 421.125
Hydrophobic surface: 590.484	Hydrophilic surface: 136.279

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

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.