MMsINC Database Search


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MMsINC code: MMs00276638

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C18H17NO3/c1-3-22-15-10-5-4-8-13(15)11-19-16-12(2)7-6-9-14(16)17(20)18(19)21/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.169 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.24069	SlogP: 3.38962	Reactive groups: 0

Topological Properties
Globularity: 0.285253	Sterimol/B1: 2.47532	Sterimol/B2: 4.18611	Sterimol/B3: 5.3415
Sterimol/B4: 6.90071	Sterimol/L: 13.2098

Surface and Volume Properties
Accessible surface: 477.378	Positive charged surface: 275.503	Negative charged surface: 201.876	Volume: 282.125
Hydrophobic surface: 367.345	Hydrophilic surface: 110.033

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.