MMsINC Database Search


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MMsINC code: MMs02870437

Type: Neutral
Formula: C₂₇H₂₈O₃

SMILES:

O(C(C(=O)c1cc(C)c(cc1)C)c1ccccc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H28O3/c1-18-11-12-22(17-19(18)2)24(28)25(20-9-7-6-8-10-20)30-26(29)21-13-15-23(16-14-21)27(3,4)5/h6-17,25H,1-5H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.84 kcal/mol

Physical Properties
Molecular Weight: 400.518 g/mol	logS: -8.60118	SlogP: 6.47744	Reactive groups: 0

Topological Properties
Globularity: 0.0703953	Sterimol/B1: 2.93595	Sterimol/B2: 3.42418	Sterimol/B3: 5.30197
Sterimol/B4: 8.3269	Sterimol/L: 19.6455

Surface and Volume Properties
Accessible surface: 716.359	Positive charged surface: 413.961	Negative charged surface: 302.398	Volume: 413
Hydrophobic surface: 608.208	Hydrophilic surface: 108.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.