MMsINC Database Search


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MMsINC code: MMs01724132

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)Nc1c(cccc1C)C(C)C)=O

InChI:

InChI=1/C21H25NO5/c1-13(2)16-8-6-7-14(3)20(16)22-19(23)12-27-21(24)17-10-9-15(25-4)11-18(17)26-5/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.865 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.21518	SlogP: 3.93112	Reactive groups: 0

Topological Properties
Globularity: 0.104017	Sterimol/B1: 2.32942	Sterimol/B2: 3.40694	Sterimol/B3: 6.91555
Sterimol/B4: 7.6424	Sterimol/L: 17.6119

Surface and Volume Properties
Accessible surface: 672.99	Positive charged surface: 472.495	Negative charged surface: 200.495	Volume: 366.75
Hydrophobic surface: 554.073	Hydrophilic surface: 118.917

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.