MMsINC Database Search


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MMsINC code: MMs00693391

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1OC

InChI:

InChI=1/C23H29NO5/c1-14(2)11-16-7-9-17(10-8-16)15(3)22(25)24-19-13-21(28-5)20(27-4)12-18(19)23(26)29-6/h7-10,12-15H,11H2,1-6H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.819 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -6.12018	SlogP: 4.43107	Reactive groups: 0

Topological Properties
Globularity: 0.045019	Sterimol/B1: 3.075	Sterimol/B2: 4.57002	Sterimol/B3: 5.55418
Sterimol/B4: 6.92662	Sterimol/L: 19.7333

Surface and Volume Properties
Accessible surface: 717.411	Positive charged surface: 550.576	Negative charged surface: 166.835	Volume: 398
Hydrophobic surface: 596.399	Hydrophilic surface: 121.012

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.