MMsINC Database Search


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MMsINC code: MMs00179851

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O=C1N(CC(C1)C(OC(C(=O)c1ccc(cc1)C)C)=O)C1CCCCC1

InChI:

InChI=1/C21H27NO4/c1-14-8-10-16(11-9-14)20(24)15(2)26-21(25)17-12-19(23)22(13-17)18-6-4-3-5-7-18/h8-11,15,17-18H,3-7,12-13H2,1-2H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7326 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.22405	SlogP: 3.29062	Reactive groups: 0

Topological Properties
Globularity: 0.0413928	Sterimol/B1: 3.0623	Sterimol/B2: 3.06651	Sterimol/B3: 4.52213
Sterimol/B4: 6.64069	Sterimol/L: 19.7121

Surface and Volume Properties
Accessible surface: 644.024	Positive charged surface: 425.786	Negative charged surface: 218.237	Volume: 356.375
Hydrophobic surface: 542.176	Hydrophilic surface: 101.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.