MMsINC Database Search


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MMsINC code: MMs02317690

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(C(=O)C(CC(C(OCC)=O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C21H24O4/c1-3-24-20(22)18(16-11-7-5-8-12-16)15-19(21(23)25-4-2)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3945 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.67093	SlogP: 4.0703	Reactive groups: 0

Topological Properties
Globularity: 0.23226	Sterimol/B1: 3.43135	Sterimol/B2: 4.64252	Sterimol/B3: 5.82355
Sterimol/B4: 7.02496	Sterimol/L: 16.6606

Surface and Volume Properties
Accessible surface: 641.664	Positive charged surface: 413.92	Negative charged surface: 227.744	Volume: 344.875
Hydrophobic surface: 535.72	Hydrophilic surface: 105.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.