MMsINC Database Search


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MMsINC code: MMs01468314

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C21H23NO5/c1-13(2)26-19-11-7-17(8-12-19)21(25)27-15(4)20(24)22-18-9-5-16(6-10-18)14(3)23/h5-13,15H,1-4H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.445 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.10732	SlogP: 3.8604	Reactive groups: 0

Topological Properties
Globularity: 0.0185369	Sterimol/B1: 2.56272	Sterimol/B2: 3.76433	Sterimol/B3: 5.05416
Sterimol/B4: 5.07921	Sterimol/L: 21.5046

Surface and Volume Properties
Accessible surface: 680.761	Positive charged surface: 399.367	Negative charged surface: 281.394	Volume: 359.75
Hydrophobic surface: 505.899	Hydrophilic surface: 174.862

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.