MMsINC Database Search


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MMsINC code: MMs00711850

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4776 kcal/mol

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

Topological Properties
Globularity: 0.0333384	Sterimol/B1: 1.99565	Sterimol/B2: 3.20852	Sterimol/B3: 3.65008
Sterimol/B4: 8.80661	Sterimol/L: 18.6136

Surface and Volume Properties
Accessible surface: 645.788	Positive charged surface: 431.876	Negative charged surface: 213.912	Volume: 347.75
Hydrophobic surface: 544.401	Hydrophilic surface: 101.387

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.