MMsINC Database Search


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MMsINC code: MMs00176432

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1CCN(CC1)C(=O)c1cc2c(-c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H15NO3/c20-17-15-4-2-1-3-13(15)14-6-5-12(11-16(14)17)18(21)19-7-9-22-10-8-19/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.39 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.57019	SlogP: 2.3704	Reactive groups: 0

Topological Properties
Globularity: 0.058058	Sterimol/B1: 3.00984	Sterimol/B2: 3.94029	Sterimol/B3: 3.97276
Sterimol/B4: 4.82119	Sterimol/L: 16.1157

Surface and Volume Properties
Accessible surface: 515.519	Positive charged surface: 320.265	Negative charged surface: 183.425	Volume: 278.5
Hydrophobic surface: 424.367	Hydrophilic surface: 91.152

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.