MMsINC Database Search


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MMsINC code: MMs02503839

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O=C1c2c(CC1(Cc1ccccc1)C(OCC)=O)cc1CCCc1c2

InChI:

InChI=1/C22H22O3/c1-2-25-21(24)22(13-15-7-4-3-5-8-15)14-18-11-16-9-6-10-17(16)12-19(18)20(22)23/h3-5,7-8,11-12H,2,6,9-10,13-14H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9611 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -5.43047	SlogP: 3.70618	Reactive groups: 0

Topological Properties
Globularity: 0.109524	Sterimol/B1: 2.21943	Sterimol/B2: 3.1054	Sterimol/B3: 5.91207
Sterimol/B4: 6.79826	Sterimol/L: 15.8352

Surface and Volume Properties
Accessible surface: 568.105	Positive charged surface: 372.955	Negative charged surface: 195.149	Volume: 333.25
Hydrophobic surface: 509.242	Hydrophilic surface: 58.863

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.