MMsINC Database Search


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MMsINC code: MMs02833709

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C23H27NO5/c1-5-13-28-23(26)18-7-6-8-19(15-18)24-22(25)12-10-17-9-11-20(29-16(2)3)21(14-17)27-4/h6-12,14-16H,5,13H2,1-4H3,(H,24,25)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.264 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -5.52658	SlogP: 4.7011	Reactive groups: 0

Topological Properties
Globularity: 0.0228074	Sterimol/B1: 3.13327	Sterimol/B2: 4.15576	Sterimol/B3: 4.35341
Sterimol/B4: 7.91132	Sterimol/L: 23.7042

Surface and Volume Properties
Accessible surface: 755.879	Positive charged surface: 505.527	Negative charged surface: 250.352	Volume: 396.25
Hydrophobic surface: 595.201	Hydrophilic surface: 160.678

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.