MMsINC Database Search


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MMsINC code: MMs02123161

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(c1cc(ccc1)C(OCC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22O3/c1-5-21-18(20)14-7-6-8-17(13-14)22-16-11-9-15(10-12-16)19(2,3)4/h6-13H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2406 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.89611	SlogP: 4.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0650539	Sterimol/B1: 2.3896	Sterimol/B2: 3.43804	Sterimol/B3: 3.76885
Sterimol/B4: 7.4536	Sterimol/L: 17.0049

Surface and Volume Properties
Accessible surface: 583.691	Positive charged surface: 372.98	Negative charged surface: 210.711	Volume: 311
Hydrophobic surface: 472.009	Hydrophilic surface: 111.682

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

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.