MMsINC Database Search


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MMsINC code: MMs03025756

Type: Neutral
Formula: C₂₃H₂₂O₂

SMILES:

Oc1ccc(cc1)C(=O)C(C(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22O2/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)23(25)19-13-15-20(24)16-14-19/h3-16,21-22,24H,2H2,1H3/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9937 kcal/mol

Physical Properties
Molecular Weight: 330.427 g/mol	logS: -5.89158	SlogP: 5.5525	Reactive groups: 0

Topological Properties
Globularity: 0.229547	Sterimol/B1: 3.33509	Sterimol/B2: 4.24865	Sterimol/B3: 6.09662
Sterimol/B4: 7.40726	Sterimol/L: 13.7122

Surface and Volume Properties
Accessible surface: 594.847	Positive charged surface: 349.489	Negative charged surface: 245.358	Volume: 344.375
Hydrophobic surface: 511.447	Hydrophilic surface: 83.4

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.