MMsINC Database Search


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MMsINC code: MMs02374540

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O(C)c1cc(ccc1O)CC(C(Cc1cc(OC)c(O)cc1)C)C

InChI:

InChI=1/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.584 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -5.31392	SlogP: 4.17234	Reactive groups: 0

Topological Properties
Globularity: 0.0381574	Sterimol/B1: 2.35442	Sterimol/B2: 4.13005	Sterimol/B3: 4.58463
Sterimol/B4: 5.12646	Sterimol/L: 17.9376

Surface and Volume Properties
Accessible surface: 603.992	Positive charged surface: 437.511	Negative charged surface: 166.481	Volume: 337.25
Hydrophobic surface: 458.691	Hydrophilic surface: 145.301

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