MMsINC Database Search


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MMsINC code: MMs02675206

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CC)c1cccc(OC)c1C(O)(C(C)C)c1ccccc1

InChI:

InChI=1/C19H24O3/c1-5-22-17-13-9-12-16(21-4)18(17)19(20,14(2)3)15-10-7-6-8-11-15/h6-14,20H,5H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.278 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.08252	SlogP: 4.2973	Reactive groups: 0

Topological Properties
Globularity: 0.266726	Sterimol/B1: 3.88334	Sterimol/B2: 3.99519	Sterimol/B3: 5.57385
Sterimol/B4: 6.74399	Sterimol/L: 13.8138

Surface and Volume Properties
Accessible surface: 526.524	Positive charged surface: 367.089	Negative charged surface: 159.435	Volume: 311.125
Hydrophobic surface: 454.925	Hydrophilic surface: 71.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.