MMsINC Database Search


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MMsINC code: MMs02248637

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)C)c1ccc2c(cccc2)c1CN(C(=O)C)C

InChI:

InChI=1/C16H17NO3/c1-11(18)17(3)10-15-14-7-5-4-6-13(14)8-9-16(15)20-12(2)19/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7042 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.66378	SlogP: 3.0098	Reactive groups: 0

Topological Properties
Globularity: 0.172694	Sterimol/B1: 2.24363	Sterimol/B2: 2.34702	Sterimol/B3: 4.82432
Sterimol/B4: 7.68023	Sterimol/L: 12.7563

Surface and Volume Properties
Accessible surface: 491.293	Positive charged surface: 297.962	Negative charged surface: 183.262	Volume: 267.875
Hydrophobic surface: 432.743	Hydrophilic surface: 58.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.