MMsINC Database Search


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MMsINC code: MMs02626634

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

o1c2c(nc1CCC1=CC(CC)=C(NC1=O)CO)cccc2

InChI:

InChI=1/C17H18N2O3/c1-2-11-9-12(17(21)19-14(11)10-20)7-8-16-18-13-5-3-4-6-15(13)22-16/h3-6,9,20H,2,7-8,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7999 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.50148	SlogP: 2.47297	Reactive groups: 0

Topological Properties
Globularity: 0.0248398	Sterimol/B1: 2.27216	Sterimol/B2: 2.34826	Sterimol/B3: 3.5872
Sterimol/B4: 6.89148	Sterimol/L: 17.6009

Surface and Volume Properties
Accessible surface: 562.847	Positive charged surface: 356.644	Negative charged surface: 206.203	Volume: 288
Hydrophobic surface: 380.053	Hydrophilic surface: 182.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.