MMsINC Database Search


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MMsINC code: MMs00477942

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

OC1(Cc2ccccc2)C(=O)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C17H15NO3/c1-18-14-10-6-5-9-13(14)15(19)17(21,16(18)20)11-12-7-3-2-4-8-12/h2-10,21H,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1516 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.56156	SlogP: 1.81947	Reactive groups: 0

Topological Properties
Globularity: 0.0846269	Sterimol/B1: 2.73595	Sterimol/B2: 3.04098	Sterimol/B3: 4.07425
Sterimol/B4: 7.38729	Sterimol/L: 12.8211

Surface and Volume Properties
Accessible surface: 474.242	Positive charged surface: 281.275	Negative charged surface: 192.967	Volume: 267.125
Hydrophobic surface: 389.309	Hydrophilic surface: 84.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.