MMsINC Database Search


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MMsINC code: MMs02596404

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2578 kcal/mol

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

Topological Properties
Globularity: 0.03323	Sterimol/B1: 3.24128	Sterimol/B2: 3.45282	Sterimol/B3: 4.23101
Sterimol/B4: 5.15408	Sterimol/L: 19.5589

Surface and Volume Properties
Accessible surface: 596.711	Positive charged surface: 346.387	Negative charged surface: 240.349	Volume: 310.25
Hydrophobic surface: 500.776	Hydrophilic surface: 95.935

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.