MMsINC Database Search


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MMsINC code: MMs00936683

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCC(C)C)c1ccccc1CN1c2c(cccc2C)C(=O)C1=O

InChI:

InChI=1/C21H23NO3/c1-14(2)11-12-25-18-10-5-4-8-16(18)13-22-19-15(3)7-6-9-17(19)20(23)21(22)24/h4-10,14H,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.742 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.4729	SlogP: 4.41582	Reactive groups: 0

Topological Properties
Globularity: 0.122943	Sterimol/B1: 3.83045	Sterimol/B2: 3.83555	Sterimol/B3: 5.42795
Sterimol/B4: 6.28942	Sterimol/L: 14.7517

Surface and Volume Properties
Accessible surface: 573.933	Positive charged surface: 351.803	Negative charged surface: 222.13	Volume: 335.875
Hydrophobic surface: 458.527	Hydrophilic surface: 115.406

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.