MMsINC Database Search


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MMsINC code: MMs02344256

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

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

InChI:

InChI=1/C17H24O4/c1-5-20-16(18)12(3)15(13(4)17(19)21-6-2)14-10-8-7-9-11-14/h7-13,15H,5-6H2,1-4H3/t12-,13+,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5528 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.93261	SlogP: 3.1686	Reactive groups: 0

Topological Properties
Globularity: 0.126104	Sterimol/B1: 2.27979	Sterimol/B2: 3.27039	Sterimol/B3: 4.3364
Sterimol/B4: 9.74333	Sterimol/L: 14.5647

Surface and Volume Properties
Accessible surface: 555.621	Positive charged surface: 386.669	Negative charged surface: 168.952	Volume: 297.125
Hydrophobic surface: 439.288	Hydrophilic surface: 116.333

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.