MMsINC Database Search


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MMsINC code: MMs01880051

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1c2c(cc3c4CCCCc4oc3c2)C(C)=C(CCC(=O)NCCCO)C1=O

InChI:

InChI=1/C22H25NO5/c1-13-14(7-8-21(25)23-9-4-10-24)22(26)28-19-12-20-17(11-16(13)19)15-5-2-3-6-18(15)27-20/h11-12,24H,2-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3846 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.58077	SlogP: 3.28284	Reactive groups: 0

Topological Properties
Globularity: 0.0333497	Sterimol/B1: 2.51536	Sterimol/B2: 3.54721	Sterimol/B3: 4.83617
Sterimol/B4: 6.16843	Sterimol/L: 22.2017

Surface and Volume Properties
Accessible surface: 673.815	Positive charged surface: 469.954	Negative charged surface: 198.268	Volume: 366.625
Hydrophobic surface: 505.462	Hydrophilic surface: 168.353

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