MMsINC Database Search


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MMsINC code: MMs02596401

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(CC)C(OC(C)C)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H22O3/c1-4-18(19(20)21-14(2)3)22-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,4H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2096 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.45321	SlogP: 4.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0826714	Sterimol/B1: 2.50335	Sterimol/B2: 3.21907	Sterimol/B3: 5.33663
Sterimol/B4: 6.76063	Sterimol/L: 18.3598

Surface and Volume Properties
Accessible surface: 578.797	Positive charged surface: 336.933	Negative charged surface: 232.326	Volume: 306.75
Hydrophobic surface: 481.881	Hydrophilic surface: 96.916

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.