MMsINC Database Search


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MMsINC code: MMs02956602

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(OC)=O

InChI:

InChI=1/C22H25NO5/c1-4-5-14-28-19-12-8-17(9-13-19)21(24)23-20(22(25)27-3)15-16-6-10-18(26-2)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.309 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.42341	SlogP: 3.818	Reactive groups: 0

Topological Properties
Globularity: 0.0182741	Sterimol/B1: 3.29592	Sterimol/B2: 3.34037	Sterimol/B3: 3.56202
Sterimol/B4: 6.24455	Sterimol/L: 23.4093

Surface and Volume Properties
Accessible surface: 704.331	Positive charged surface: 490.01	Negative charged surface: 214.321	Volume: 375
Hydrophobic surface: 608.491	Hydrophilic surface: 95.84

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.