MMsINC Database Search


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MMsINC code: MMs02549771

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O1CCOc2cc(N)c(cc12)C(=O)Cc1ccccc1

InChI:

InChI=1/C16H15NO3/c17-13-10-16-15(19-6-7-20-16)9-12(13)14(18)8-11-4-2-1-3-5-11/h1-5,9-10H,6-8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6214 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.48964	SlogP: 2.46537	Reactive groups: 0

Topological Properties
Globularity: 0.0578151	Sterimol/B1: 3.6039	Sterimol/B2: 3.67895	Sterimol/B3: 3.79448
Sterimol/B4: 5.37667	Sterimol/L: 16.3265

Surface and Volume Properties
Accessible surface: 495.494	Positive charged surface: 336.648	Negative charged surface: 158.846	Volume: 258.375
Hydrophobic surface: 408.517	Hydrophilic surface: 86.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.