MMsINC Database Search


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MMsINC code: MMs02314363

Type: Neutral
Formula: C₂₃H₃₀O₃

SMILES:

Oc1c(cc(cc1C=O)C(C)(C)C)Cc1cc(cc(C)c1O)C(C)(C)C

InChI:

InChI=1/C23H30O3/c1-14-8-18(22(2,3)4)10-15(20(14)25)9-16-11-19(23(5,6)7)12-17(13-24)21(16)26/h8,10-13,25-26H,9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.033 kcal/mol

Physical Properties
Molecular Weight: 354.49 g/mol	logS: -6.66965	SlogP: 5.40449	Reactive groups: 1

Topological Properties
Globularity: 0.104122	Sterimol/B1: 2.24965	Sterimol/B2: 2.59076	Sterimol/B3: 5.01992
Sterimol/B4: 9.78397	Sterimol/L: 15.6713

Surface and Volume Properties
Accessible surface: 618.829	Positive charged surface: 427.805	Negative charged surface: 191.024	Volume: 373.375
Hydrophobic surface: 429.264	Hydrophilic surface: 189.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.