MMsINC Database Search


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MMsINC code: MMs02296540

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

o1c2cc(ccc2nc1-c1ccc(OC)cc1OC)C

InChI:

InChI=1/C16H15NO3/c1-10-4-7-13-15(8-10)20-16(17-13)12-6-5-11(18-2)9-14(12)19-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3341 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -5.27523	SlogP: 3.82042	Reactive groups: 0

Topological Properties
Globularity: 0.00823361	Sterimol/B1: 2.37747	Sterimol/B2: 2.51269	Sterimol/B3: 2.78636
Sterimol/B4: 6.91262	Sterimol/L: 16.7858

Surface and Volume Properties
Accessible surface: 518.357	Positive charged surface: 368.102	Negative charged surface: 150.255	Volume: 261
Hydrophobic surface: 471.457	Hydrophilic surface: 46.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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.