MMsINC Database Search


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MMsINC code: MMs02233841

Type: Neutral
Formula: C₂₃H₃₀O₆

SMILES:

O(C)c1c(OC)c2-c3c(CC(C)C(Cc2cc1OC)C)cc(OC)c(OC)c3O

InChI:

InChI=1/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.943 kcal/mol

Physical Properties
Molecular Weight: 402.487 g/mol	logS: -6.60789	SlogP: 4.47294	Reactive groups: 0

Topological Properties
Globularity: 0.251229	Sterimol/B1: 2.24859	Sterimol/B2: 2.66971	Sterimol/B3: 6.42004
Sterimol/B4: 9.06433	Sterimol/L: 15.9331

Surface and Volume Properties
Accessible surface: 648.543	Positive charged surface: 546.42	Negative charged surface: 102.123	Volume: 394.25
Hydrophobic surface: 547.325	Hydrophilic surface: 101.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.