MMsINC Database Search


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MMsINC code: MMs00964406

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O=C1CC(Cc2[nH]c(C(OCCOCC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-3-24-9-10-25-20(23)19-13(2)18-16(21-19)11-15(12-17(18)22)14-7-5-4-6-8-14/h4-8,15,21H,3,9-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5093 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.22062	SlogP: 3.42909	Reactive groups: 0

Topological Properties
Globularity: 0.0528065	Sterimol/B1: 2.42163	Sterimol/B2: 2.62123	Sterimol/B3: 4.9755
Sterimol/B4: 9.39594	Sterimol/L: 17.4647

Surface and Volume Properties
Accessible surface: 639.63	Positive charged surface: 440.836	Negative charged surface: 198.794	Volume: 338.75
Hydrophobic surface: 510.512	Hydrophilic surface: 129.118

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.