MMsINC Database Search


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MMsINC code: MMs00073675

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

OC(CNC(=O)c1cc2c3c([nH]c2cc1)cccc3)CO

InChI:

InChI=1/C16H16N2O3/c19-9-11(20)8-17-16(21)10-5-6-15-13(7-10)12-3-1-2-4-14(12)18-15/h1-7,11,18-20H,8-9H2,(H,17,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5951 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.26251	SlogP: 1.4041	Reactive groups: 0

Topological Properties
Globularity: 0.011897	Sterimol/B1: 2.4473	Sterimol/B2: 2.57602	Sterimol/B3: 3.10917
Sterimol/B4: 6.392	Sterimol/L: 18.6071

Surface and Volume Properties
Accessible surface: 531.242	Positive charged surface: 313.185	Negative charged surface: 207.2	Volume: 268.875
Hydrophobic surface: 374.179	Hydrophilic surface: 157.063

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.