MMsINC Database Search


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MMsINC code: MMs02837457

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C23H27NO5/c1-16(2)13-14-29-20-11-9-17(15-21(20)27-3)10-12-22(25)24-19-8-6-5-7-18(19)23(26)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.933 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -5.9026	SlogP: 4.5586	Reactive groups: 0

Topological Properties
Globularity: 0.0181233	Sterimol/B1: 2.38786	Sterimol/B2: 3.93515	Sterimol/B3: 4.79783
Sterimol/B4: 8.76443	Sterimol/L: 21.2811

Surface and Volume Properties
Accessible surface: 738.125	Positive charged surface: 516.384	Negative charged surface: 221.741	Volume: 396.25
Hydrophobic surface: 618.213	Hydrophilic surface: 119.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.