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MMsINC code: MMs01363254

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O

InChI:

InChI=1/C21H25NO5/c1-5-14(2)15-9-11-16(12-10-15)22-19(23)13-27-21(24)20-17(25-3)7-6-8-18(20)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.91 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.88338	SlogP: 4.0128	Reactive groups: 0

Topological Properties
Globularity: 0.0540419	Sterimol/B1: 3.03822	Sterimol/B2: 4.75856	Sterimol/B3: 5.01594
Sterimol/B4: 6.81486	Sterimol/L: 19.9988

Surface and Volume Properties
Accessible surface: 691.489	Positive charged surface: 488.192	Negative charged surface: 203.297	Volume: 365.5
Hydrophobic surface: 560.143	Hydrophilic surface: 131.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.