MMsINC Database Search


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MMsINC code: MMs03246729

Type: Neutral
Formula: C₂₂H₃₀O₄

SMILES:

O(C)c1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.012 kcal/mol

Physical Properties
Molecular Weight: 358.478 g/mol	logS: -6.60038	SlogP: 5.377	Reactive groups: 0

Topological Properties
Globularity: 0.207742	Sterimol/B1: 3.88121	Sterimol/B2: 4.42982	Sterimol/B3: 4.67814
Sterimol/B4: 7.11294	Sterimol/L: 14.7069

Surface and Volume Properties
Accessible surface: 633.112	Positive charged surface: 466.244	Negative charged surface: 164.715	Volume: 373.25
Hydrophobic surface: 481.839	Hydrophilic surface: 151.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.