MMsINC Database Search


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MMsINC code: MMs02438900

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O=C(C1C(C(=O)c2ccccc2)C(C=CC1C)C)c1ccccc1

InChI:

InChI=1/C22H22O2/c1-15-13-14-16(2)20(22(24)18-11-7-4-8-12-18)19(15)21(23)17-9-5-3-6-10-17/h3-16,19-20H,1-2H3/t15-,16-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.173 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -4.75094	SlogP: 4.8266	Reactive groups: 0

Topological Properties
Globularity: 0.16021	Sterimol/B1: 2.28343	Sterimol/B2: 3.2872	Sterimol/B3: 5.2589
Sterimol/B4: 8.1962	Sterimol/L: 13.7005

Surface and Volume Properties
Accessible surface: 543.554	Positive charged surface: 328.606	Negative charged surface: 214.948	Volume: 325.125
Hydrophobic surface: 472.346	Hydrophilic surface: 71.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.