MMsINC Database Search


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MMsINC code: MMs00276534

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCCN1c2c(cccc2)C(=O)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.362 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.0008	SlogP: 3.9825	Reactive groups: 0

Topological Properties
Globularity: 0.0461705	Sterimol/B1: 3.65289	Sterimol/B2: 4.03671	Sterimol/B3: 4.18953
Sterimol/B4: 5.83507	Sterimol/L: 19.0375

Surface and Volume Properties
Accessible surface: 624.736	Positive charged surface: 375.292	Negative charged surface: 249.444	Volume: 340.5
Hydrophobic surface: 471.842	Hydrophilic surface: 152.894

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.