MMsINC Database Search


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MMsINC code: MMs03911931

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

o1c(-c2ccccc2)c([n+]([O-])c1-c1ccccc1O)CC

InChI:

InChI=1/C17H15NO3/c1-2-14-16(12-8-4-3-5-9-12)21-17(18(14)20)13-10-6-7-11-15(13)19/h3-11,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2843 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -5.76675	SlogP: 3.51497	Reactive groups: 0

Topological Properties
Globularity: 0.0593197	Sterimol/B1: 2.01483	Sterimol/B2: 2.30336	Sterimol/B3: 4.49095
Sterimol/B4: 7.268	Sterimol/L: 15.2233

Surface and Volume Properties
Accessible surface: 512.405	Positive charged surface: 287.241	Negative charged surface: 225.164	Volume: 271.375
Hydrophobic surface: 422.694	Hydrophilic surface: 89.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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.