MMsINC Database Search


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MMsINC code: MMs02906287

Type: Neutral
Formula: C₂₅H₃₂O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(Oc1ccccc1C(C)(C)C)=O

InChI:

InChI=1/C25H32O4/c1-6-8-17-28-22-15-13-19(18-23(22)27-7-2)14-16-24(26)29-21-12-10-9-11-20(21)25(3,4)5/h9-16,18H,6-8,17H2,1-5H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.694 kcal/mol

Physical Properties
Molecular Weight: 396.527 g/mol	logS: -7.18306	SlogP: 6.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0248983	Sterimol/B1: 2.54836	Sterimol/B2: 3.03122	Sterimol/B3: 4.19248
Sterimol/B4: 10.7762	Sterimol/L: 20.6291

Surface and Volume Properties
Accessible surface: 759.232	Positive charged surface: 503.543	Negative charged surface: 255.689	Volume: 415.5
Hydrophobic surface: 630.752	Hydrophilic surface: 128.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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.