MMsINC Database Search


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MMsINC code: MMs02345289

Type: Neutral
Formula: C₂₅H₂₆O₂

SMILES:

O(C(C(C)c1ccccc1)c1ccccc1)C(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H26O2/c1-17-15-18(2)23(19(3)16-17)25(26)27-24(22-13-9-6-10-14-22)20(4)21-11-7-5-8-12-21/h5-16,20,24H,1-4H3/t20-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.664 kcal/mol

Physical Properties
Molecular Weight: 358.481 g/mol	logS: -6.98741	SlogP: 6.40916	Reactive groups: 0

Topological Properties
Globularity: 0.121725	Sterimol/B1: 3.67319	Sterimol/B2: 4.12338	Sterimol/B3: 5.62181
Sterimol/B4: 8.01675	Sterimol/L: 14.2188

Surface and Volume Properties
Accessible surface: 621.047	Positive charged surface: 383.733	Negative charged surface: 237.315	Volume: 381.625
Hydrophobic surface: 582.272	Hydrophilic surface: 38.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.