MMsINC Database Search


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MMsINC code: MMs00015640

Type: Neutral
Formula: C₂₈H₃₀O₄

SMILES:

O1C(c2c(cccc2)C1=O)(c1cc(C(C)C)c(O)cc1C)c1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.197 kcal/mol

Physical Properties
Molecular Weight: 430.544 g/mol	logS: -8.03057	SlogP: 6.73524	Reactive groups: 0

Topological Properties
Globularity: 0.319529	Sterimol/B1: 2.63214	Sterimol/B2: 4.42092	Sterimol/B3: 5.09793
Sterimol/B4: 9.68445	Sterimol/L: 13.7756

Surface and Volume Properties
Accessible surface: 653.034	Positive charged surface: 403.932	Negative charged surface: 249.102	Volume: 426.5
Hydrophobic surface: 445.292	Hydrophilic surface: 207.742

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.