MMsINC Database Search


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MMsINC code: MMs02520172

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1c(cccc1CC=C)C1Nc2c(cccc2)C(=O)N1O

InChI:

InChI=1/C17H16N2O3/c1-2-6-11-7-5-9-13(15(11)20)16-18-14-10-4-3-8-12(14)17(21)19(16)22/h2-5,7-10,16,18,20,22H,1,6H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.882 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.72454	SlogP: 3.17187	Reactive groups: 0

Topological Properties
Globularity: 0.298801	Sterimol/B1: 2.5207	Sterimol/B2: 5.00339	Sterimol/B3: 5.08187
Sterimol/B4: 6.61191	Sterimol/L: 12.9393

Surface and Volume Properties
Accessible surface: 509.846	Positive charged surface: 307.919	Negative charged surface: 201.927	Volume: 282.25
Hydrophobic surface: 348.992	Hydrophilic surface: 160.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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.