MMsINC Database Search


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MMsINC code: MMs01452593

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1ccc(cc1COC)C(=O)C

InChI:

InChI=1/C20H23NO4/c1-14(16-7-5-4-6-8-16)21-20(23)13-25-19-10-9-17(15(2)22)11-18(19)12-24-3/h4-11,14H,12-13H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9068 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.13141	SlogP: 3.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0353693	Sterimol/B1: 2.14007	Sterimol/B2: 4.76478	Sterimol/B3: 5.28258
Sterimol/B4: 6.85348	Sterimol/L: 18.2225

Surface and Volume Properties
Accessible surface: 653.772	Positive charged surface: 426.56	Negative charged surface: 227.213	Volume: 341.375
Hydrophobic surface: 541.973	Hydrophilic surface: 111.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.