MMsINC Database Search


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MMsINC code: MMs02405402

Type: Neutral
Formula: C₂₈H₂₄O₂

SMILES:

OC1(c2c(cc(C)c(c2)C)C(O)(c2c1cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H24O2/c1-19-17-25-26(18-20(19)2)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/h3-18,29-30H,1-2H3/t27-,28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.875 kcal/mol

Physical Properties
Molecular Weight: 392.498 g/mol	logS: -7.30086	SlogP: 5.80824	Reactive groups: 0

Topological Properties
Globularity: 0.516593	Sterimol/B1: 2.54274	Sterimol/B2: 5.36991	Sterimol/B3: 5.66465
Sterimol/B4: 8.2351	Sterimol/L: 12.6334

Surface and Volume Properties
Accessible surface: 599.93	Positive charged surface: 341.284	Negative charged surface: 258.647	Volume: 392.75
Hydrophobic surface: 550.715	Hydrophilic surface: 49.215

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.