MMsINC Database Search


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MMsINC code: MMs02596473

Type: Neutral
Formula: C₂₃H₂₂O₃

SMILES:

O(C(CC)C(OCc1ccccc1)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22O3/c1-2-22(23(24)25-17-18-9-5-3-6-10-18)26-21-15-13-20(14-16-21)19-11-7-4-8-12-19/h3-16,22H,2,17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.383 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -6.56669	SlogP: 5.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0567746	Sterimol/B1: 2.50293	Sterimol/B2: 3.17146	Sterimol/B3: 5.90343
Sterimol/B4: 6.08129	Sterimol/L: 20.2989

Surface and Volume Properties
Accessible surface: 649.203	Positive charged surface: 358.384	Negative charged surface: 281.723	Volume: 352.375
Hydrophobic surface: 583.536	Hydrophilic surface: 65.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.