MMsINC Database Search


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MMsINC code: MMs02792103

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1-c1ccccc1NC)C

InChI:

InChI=1/C15H15NO2/c1-16-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(17)18-2/h3-10,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6911 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.98945	SlogP: 3.1819	Reactive groups: 0

Topological Properties
Globularity: 0.344895	Sterimol/B1: 2.24047	Sterimol/B2: 4.45213	Sterimol/B3: 6.19678
Sterimol/B4: 6.19789	Sterimol/L: 11.9826

Surface and Volume Properties
Accessible surface: 466.444	Positive charged surface: 327.046	Negative charged surface: 137.995	Volume: 243.5
Hydrophobic surface: 440.699	Hydrophilic surface: 25.745

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