MMsINC Database Search


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MMsINC code: MMs01501042

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C22H23NO5/c1-11-20(13(3)24)12(2)23-21(11)22(26)27-10-16-9-19(25)28-18-8-15-6-4-5-14(15)7-17(16)18/h7-9,13,23-24H,4-6,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5258 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.48591	SlogP: 3.42838	Reactive groups: 0

Topological Properties
Globularity: 0.0159053	Sterimol/B1: 1.969	Sterimol/B2: 2.78918	Sterimol/B3: 3.55431
Sterimol/B4: 8.78746	Sterimol/L: 19.3717

Surface and Volume Properties
Accessible surface: 657.979	Positive charged surface: 415.954	Negative charged surface: 242.026	Volume: 364.75
Hydrophobic surface: 468.828	Hydrophilic surface: 189.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.