MMsINC Database Search


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MMsINC code: MMs02549782

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1cc(C(=O)c2ccccc2)c(N)cc1OC

InChI:

InChI=1/C15H15NO3/c1-18-13-8-11(12(16)9-14(13)19-2)15(17)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.294 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.27933	SlogP: 2.517	Reactive groups: 0

Topological Properties
Globularity: 0.129613	Sterimol/B1: 2.20953	Sterimol/B2: 3.92594	Sterimol/B3: 4.4598
Sterimol/B4: 7.73198	Sterimol/L: 14.1696

Surface and Volume Properties
Accessible surface: 488.291	Positive charged surface: 335.335	Negative charged surface: 152.956	Volume: 250.875
Hydrophobic surface: 393.573	Hydrophilic surface: 94.718

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.