MMsINC Database Search


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MMsINC code: MMs03464025

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1c2c(CCC1(C)C)c(O)ccc2C1Cc2c(OC1)cc(O)cc2

InChI:

InChI=1/C20H22O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-6,10,13,21-22H,7-9,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6853 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -3.6896	SlogP: 3.92004	Reactive groups: 0

Topological Properties
Globularity: 0.105083	Sterimol/B1: 2.52837	Sterimol/B2: 3.55394	Sterimol/B3: 5.34843
Sterimol/B4: 7.32045	Sterimol/L: 15.2164

Surface and Volume Properties
Accessible surface: 561.851	Positive charged surface: 383.5	Negative charged surface: 178.351	Volume: 315.375
Hydrophobic surface: 421.069	Hydrophilic surface: 140.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.