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MMsINC code: MMs01410415

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)Nc1ccccc1C(C)(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.58 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.56993	SlogP: 3.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0248272	Sterimol/B1: 2.83116	Sterimol/B2: 4.08846	Sterimol/B3: 4.89178
Sterimol/B4: 6.7012	Sterimol/L: 18.7062

Surface and Volume Properties
Accessible surface: 663.98	Positive charged surface: 461.575	Negative charged surface: 202.405	Volume: 360.125
Hydrophobic surface: 539.403	Hydrophilic surface: 124.577

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.