MMsINC Database Search


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MMsINC code: MMs01067634

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CNC(=O)CCCC(=O)c1ccccc1

InChI:

InChI=1/C21H25NO5/c1-25-18-12-15(13-19(26-2)21(18)27-3)14-22-20(24)11-7-10-17(23)16-8-5-4-6-9-16/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2057 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.74701	SlogP: 3.6482	Reactive groups: 0

Topological Properties
Globularity: 0.0432026	Sterimol/B1: 2.35121	Sterimol/B2: 4.19231	Sterimol/B3: 4.35053
Sterimol/B4: 9.50779	Sterimol/L: 21.8641

Surface and Volume Properties
Accessible surface: 710.488	Positive charged surface: 531.284	Negative charged surface: 179.204	Volume: 367.5
Hydrophobic surface: 603.696	Hydrophilic surface: 106.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.