MMsINC Database Search


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MMsINC code: MMs01772294

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)=107.951 kcal/mol

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

Topological Properties
Globularity: 0.0204966	Sterimol/B1: 2.50267	Sterimol/B2: 3.18881	Sterimol/B3: 4.07807
Sterimol/B4: 9.19276	Sterimol/L: 19.4147

Surface and Volume Properties
Accessible surface: 731.752	Positive charged surface: 495.163	Negative charged surface: 236.589	Volume: 379.625
Hydrophobic surface: 604.062	Hydrophilic surface: 127.69

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.