MMsINC Database Search


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MMsINC code: MMs00455779

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)C(C)C

InChI:

InChI=1/C20H23NO4/c1-15(2)18(19(22)24-13-16-9-5-3-6-10-16)21-20(23)25-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1976 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.51465	SlogP: 4.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0478981	Sterimol/B1: 2.5116	Sterimol/B2: 2.55717	Sterimol/B3: 4.72652
Sterimol/B4: 6.91173	Sterimol/L: 20.5531

Surface and Volume Properties
Accessible surface: 645.783	Positive charged surface: 388.434	Negative charged surface: 257.349	Volume: 339.375
Hydrophobic surface: 528.854	Hydrophilic surface: 116.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.