MMsINC Database Search


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MMsINC code: MMs00913698

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCN1c2c(cccc2C)C(=O)C1=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H23NO3/c1-13(2)16-9-8-14(3)12-18(16)25-11-10-22-19-15(4)6-5-7-17(19)20(23)21(22)24/h5-9,12-13H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.879 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.60475	SlogP: 4.03514	Reactive groups: 0

Topological Properties
Globularity: 0.14519	Sterimol/B1: 1.97671	Sterimol/B2: 3.05441	Sterimol/B3: 5.14121
Sterimol/B4: 9.34158	Sterimol/L: 13.8772

Surface and Volume Properties
Accessible surface: 590.669	Positive charged surface: 361.013	Negative charged surface: 229.657	Volume: 337.125
Hydrophobic surface: 478.733	Hydrophilic surface: 111.936

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.