MMsINC Database Search


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MMsINC code: MMs02459095

Type: Neutral
Formula: C₂₈H₂₄O₂

SMILES:

OC1(c2c(ccc(c2)CC)C(O)(c2c1cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H24O2/c1-2-20-17-18-25-26(19-20)28(30,22-13-7-4-8-14-22)24-16-10-9-15-23(24)27(25,29)21-11-5-3-6-12-21/h3-19,29-30H,2H2,1H3/t27-,28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.833 kcal/mol

Physical Properties
Molecular Weight: 392.498 g/mol	logS: -7.34216	SlogP: 5.75377	Reactive groups: 0

Topological Properties
Globularity: 0.213247	Sterimol/B1: 2.75746	Sterimol/B2: 3.22569	Sterimol/B3: 5.58151
Sterimol/B4: 9.47151	Sterimol/L: 14.3347

Surface and Volume Properties
Accessible surface: 620.742	Positive charged surface: 349.392	Negative charged surface: 271.35	Volume: 394
Hydrophobic surface: 552.026	Hydrophilic surface: 68.716

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

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Ions/Tautomers related molecules: no related molecules available.