MMsINC Database Search


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MMsINC code: MMs03418397

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1OC)\C=C/C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C22H25NO5/c1-4-14-28-19-12-10-16(15-20(19)26-3)11-13-21(24)23-18-9-7-6-8-17(18)22(25)27-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.788 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.19937	SlogP: 4.3126	Reactive groups: 0

Topological Properties
Globularity: 0.0987456	Sterimol/B1: 2.14776	Sterimol/B2: 2.91687	Sterimol/B3: 6.07033
Sterimol/B4: 10.0706	Sterimol/L: 17.8161

Surface and Volume Properties
Accessible surface: 711.269	Positive charged surface: 508.194	Negative charged surface: 203.076	Volume: 374.125
Hydrophobic surface: 608.05	Hydrophilic surface: 103.219

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.