MMsINC Database Search


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MMsINC code: MMs00230043

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCC(CC1)(C(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H23NO4/c1-2-26-19(23)16-8-10-18(11-9-16)22-20(24)21(12-14-25-15-13-21)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.062 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.56942	SlogP: 3.5502	Reactive groups: 0

Topological Properties
Globularity: 0.107213	Sterimol/B1: 2.91775	Sterimol/B2: 4.78966	Sterimol/B3: 5.58429
Sterimol/B4: 6.12483	Sterimol/L: 17.0699

Surface and Volume Properties
Accessible surface: 620.098	Positive charged surface: 400.746	Negative charged surface: 219.352	Volume: 343.875
Hydrophobic surface: 527.596	Hydrophilic surface: 92.502

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.