MMsINC Database Search


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MMsINC code: MMs01745023

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CC)c1ccc(-n2c3c(cc(OCC)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C21H23NO3/c1-5-24-17-9-7-16(8-10-17)22-14(3)21(15(4)23)19-13-18(25-6-2)11-12-20(19)22/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.099 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.77349	SlogP: 4.93892	Reactive groups: 0

Topological Properties
Globularity: 0.037525	Sterimol/B1: 2.94583	Sterimol/B2: 3.96646	Sterimol/B3: 4.24344
Sterimol/B4: 8.16623	Sterimol/L: 17.6931

Surface and Volume Properties
Accessible surface: 626.319	Positive charged surface: 400.1	Negative charged surface: 219.964	Volume: 341.5
Hydrophobic surface: 528.065	Hydrophilic surface: 98.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.