MMsINC Database Search


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MMsINC code: MMs00722648

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(OC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO4/c1-21(2,3)16-7-11-18(12-8-16)26-14-19(23)22-17-9-5-15(6-10-17)13-20(24)25-4/h5-12H,13-14H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.401 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.89447	SlogP: 3.71707	Reactive groups: 1

Topological Properties
Globularity: 0.0249475	Sterimol/B1: 2.26917	Sterimol/B2: 3.77919	Sterimol/B3: 4.27776
Sterimol/B4: 4.86476	Sterimol/L: 22.8783

Surface and Volume Properties
Accessible surface: 674.011	Positive charged surface: 459.549	Negative charged surface: 214.462	Volume: 357
Hydrophobic surface: 531.715	Hydrophilic surface: 142.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.