MMsINC Database Search


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MMsINC code: MMs00797389

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

o1c2c(cc1C(=O)NCCOC)c1c(cc2)cccc1

InChI:

InChI=1/C16H15NO3/c1-19-9-8-17-16(18)15-10-13-12-5-3-2-4-11(12)6-7-14(13)20-15/h2-7,10H,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.563 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -5.14978	SlogP: 2.9622	Reactive groups: 0

Topological Properties
Globularity: 0.0132671	Sterimol/B1: 2.38162	Sterimol/B2: 3.13376	Sterimol/B3: 3.46045
Sterimol/B4: 5.84189	Sterimol/L: 17.3397

Surface and Volume Properties
Accessible surface: 523.346	Positive charged surface: 343.007	Negative charged surface: 163.426	Volume: 260.375
Hydrophobic surface: 457.42	Hydrophilic surface: 65.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.