MMsINC Database Search


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MMsINC code: MMs01214406

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OC)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H25NO4/c1-7-21-15(5)18(14(4)19(21)20(23)24-6)17(22)11-25-16-9-12(2)8-13(3)10-16/h8-10H,7,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5351 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.1553	SlogP: 4.05638	Reactive groups: 0

Topological Properties
Globularity: 0.093035	Sterimol/B1: 2.51315	Sterimol/B2: 4.40737	Sterimol/B3: 4.70868
Sterimol/B4: 6.60191	Sterimol/L: 18.5608

Surface and Volume Properties
Accessible surface: 644.991	Positive charged surface: 425.238	Negative charged surface: 219.753	Volume: 350.5
Hydrophobic surface: 553.009	Hydrophilic surface: 91.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.