MMsINC Database Search


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MMsINC code: MMs01416269

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)N(Cc1ccccc1)C(C)C)=O

InChI:

InChI=1/C21H25NO5/c1-15(2)22(13-16-9-6-5-7-10-16)19(23)14-27-21(24)20-17(25-3)11-8-12-18(20)26-4/h5-12,15H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.298 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.35627	SlogP: 3.5642	Reactive groups: 0

Topological Properties
Globularity: 0.109897	Sterimol/B1: 2.52718	Sterimol/B2: 4.56177	Sterimol/B3: 5.75357
Sterimol/B4: 6.2743	Sterimol/L: 16.5245

Surface and Volume Properties
Accessible surface: 665.26	Positive charged surface: 456.835	Negative charged surface: 208.426	Volume: 366
Hydrophobic surface: 556.251	Hydrophilic surface: 109.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.