MMsINC Database Search


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MMsINC code: MMs01557359

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H23NO4/c1-13-5-8-17(11-14(13)2)20(23)25-15(3)19(22)21-12-16-6-9-18(24-4)10-7-16/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8374 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.03251	SlogP: 3.44014	Reactive groups: 0

Topological Properties
Globularity: 0.0355817	Sterimol/B1: 2.85568	Sterimol/B2: 3.07826	Sterimol/B3: 4.86341
Sterimol/B4: 5.20057	Sterimol/L: 21.3332

Surface and Volume Properties
Accessible surface: 654.709	Positive charged surface: 419.083	Negative charged surface: 235.626	Volume: 343.125
Hydrophobic surface: 549.383	Hydrophilic surface: 105.326

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.