MMsINC Database Search


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MMsINC code: MMs01366119

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)C(C)(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.63 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.22077	SlogP: 3.6427	Reactive groups: 0

Topological Properties
Globularity: 0.0655512	Sterimol/B1: 3.23836	Sterimol/B2: 3.60412	Sterimol/B3: 3.76272
Sterimol/B4: 8.17474	Sterimol/L: 16.7977

Surface and Volume Properties
Accessible surface: 597.976	Positive charged surface: 348.567	Negative charged surface: 249.41	Volume: 335.625
Hydrophobic surface: 434.204	Hydrophilic surface: 163.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.