MMsINC Database Search


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MMsINC code: MMs01012760

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

OC(=O)c1n(c2c(cc(cc2)C)c1-n1cccc1)CC(=O)C

InChI:

InChI=1/C17H16N2O3/c1-11-5-6-14-13(9-11)15(18-7-3-4-8-18)16(17(21)22)19(14)10-12(2)20/h3-9H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2774 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.66483	SlogP: 3.29402	Reactive groups: 1

Topological Properties
Globularity: 0.0927728	Sterimol/B1: 2.39505	Sterimol/B2: 3.38016	Sterimol/B3: 3.54584
Sterimol/B4: 9.36685	Sterimol/L: 12.7956

Surface and Volume Properties
Accessible surface: 528.041	Positive charged surface: 307.147	Negative charged surface: 216.109	Volume: 286.25
Hydrophobic surface: 409.174	Hydrophilic surface: 118.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01012761
CHEMDIV-ZINC06749998