MMsINC Database Search


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MMsINC code: MMs02281081

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)-c1ccn(C)c1C(OCC)=O

InChI:

InChI=1/C15H17NO3/c1-4-19-15(17)14-13(9-10-16(14)2)11-5-7-12(18-3)8-6-11/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6371 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.06073	SlogP: 3.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0512699	Sterimol/B1: 2.5631	Sterimol/B2: 2.98783	Sterimol/B3: 3.19985
Sterimol/B4: 8.33491	Sterimol/L: 14.1444

Surface and Volume Properties
Accessible surface: 505.538	Positive charged surface: 366.372	Negative charged surface: 139.166	Volume: 259.375
Hydrophobic surface: 427.031	Hydrophilic surface: 78.507

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.