MMsINC Database Search


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MMsINC code: MMs00382327

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1N(CCOC)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C17H15NO3/c1-21-9-8-18-16(19)12-6-4-10-2-3-11-5-7-13(17(18)20)15(12)14(10)11/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6293 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.80105	SlogP: 2.18074	Reactive groups: 0

Topological Properties
Globularity: 0.0928849	Sterimol/B1: 2.27941	Sterimol/B2: 3.7618	Sterimol/B3: 5.16031
Sterimol/B4: 6.03401	Sterimol/L: 13.8948

Surface and Volume Properties
Accessible surface: 490.028	Positive charged surface: 344.281	Negative charged surface: 135.519	Volume: 264.125
Hydrophobic surface: 431.348	Hydrophilic surface: 58.68

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.