MMsINC Database Search


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MMsINC code: MMs02596403

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(C(OC(C)C)=O)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H22O3/c1-13(2)21-19(20)15(4)22-18-11-9-17(10-12-18)16-7-5-14(3)6-8-16/h5-13,15H,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2225 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.72536	SlogP: 4.38092	Reactive groups: 0

Topological Properties
Globularity: 0.0397384	Sterimol/B1: 3.28626	Sterimol/B2: 3.35073	Sterimol/B3: 4.67331
Sterimol/B4: 5.02026	Sterimol/L: 19.7371

Surface and Volume Properties
Accessible surface: 589.527	Positive charged surface: 343.782	Negative charged surface: 234.719	Volume: 310.5
Hydrophobic surface: 492.616	Hydrophilic surface: 96.911

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.