MMsINC Database Search


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MMsINC code: MMs00711853

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

o1cccc1C1CC(=O)c2c([nH]c(C(OCC3CCCCC3)=O)c2C)C1

InChI:

InChI=1/C21H25NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h5,8-9,14-15,22H,2-4,6-7,10-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2931 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.67671	SlogP: 4.56589	Reactive groups: 0

Topological Properties
Globularity: 0.0333623	Sterimol/B1: 2.00016	Sterimol/B2: 3.20303	Sterimol/B3: 3.65805
Sterimol/B4: 8.79887	Sterimol/L: 18.6228

Surface and Volume Properties
Accessible surface: 640.446	Positive charged surface: 430.494	Negative charged surface: 209.952	Volume: 348.625
Hydrophobic surface: 539.433	Hydrophilic surface: 101.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.