MMsINC Database Search


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MMsINC code: MMs02236026

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O=C1C=C(CC(C1(C(OCC)=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22O3/c1-3-25-21(24)22(2)19(17-12-8-5-9-13-17)14-18(15-20(22)23)16-10-6-4-7-11-16/h4-13,15,19H,3,14H2,1-2H3/t19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.465 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -4.94697	SlogP: 4.396	Reactive groups: 1

Topological Properties
Globularity: 0.130063	Sterimol/B1: 2.75984	Sterimol/B2: 3.35617	Sterimol/B3: 4.88452
Sterimol/B4: 7.29338	Sterimol/L: 16.5942

Surface and Volume Properties
Accessible surface: 574.33	Positive charged surface: 355.566	Negative charged surface: 218.764	Volume: 337
Hydrophobic surface: 493.906	Hydrophilic surface: 80.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.