MMsINC Database Search


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MMsINC code: MMs00530215

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

Oc1c2c(c3n(CCCOC(C)C)c(C)c(c3c1)C(OC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3456 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.77867	SlogP: 4.67662	Reactive groups: 0

Topological Properties
Globularity: 0.0564997	Sterimol/B1: 2.30324	Sterimol/B2: 2.62859	Sterimol/B3: 4.36143
Sterimol/B4: 10.1564	Sterimol/L: 16.8568

Surface and Volume Properties
Accessible surface: 649.359	Positive charged surface: 419.09	Negative charged surface: 214.196	Volume: 355.375
Hydrophobic surface: 516.89	Hydrophilic surface: 132.469

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.