MMsINC Database Search


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MMsINC code: MMs02392798

Type: Neutral
Formula: C₂₉H₂₈O₄

SMILES:

O(C)c1ccccc1C(O)(c1ccccc1Cc1ccc(OC)cc1)c1ccccc1OC

InChI:

InChI=1/C29H28O4/c1-31-23-18-16-21(17-19-23)20-22-10-4-5-11-24(22)29(30,25-12-6-8-14-27(25)32-2)26-13-7-9-15-28(26)33-3/h4-19,30H,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.109 kcal/mol

Physical Properties
Molecular Weight: 440.539 g/mol	logS: -6.95922	SlogP: 5.89887	Reactive groups: 0

Topological Properties
Globularity: 0.307398	Sterimol/B1: 4.41983	Sterimol/B2: 4.78069	Sterimol/B3: 7.3467
Sterimol/B4: 8.03999	Sterimol/L: 15.9831

Surface and Volume Properties
Accessible surface: 682.643	Positive charged surface: 485.681	Negative charged surface: 196.962	Volume: 438.25
Hydrophobic surface: 663.521	Hydrophilic surface: 19.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.