MMsINC Database Search


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MMsINC code: MMs02863866

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C1N=C2C(C=CC=C2)=C1Cc1[nH]cc(C)c1CCC(O)=O

InChI:

InChI=1/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,9,18H,6-8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.255 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.73706	SlogP: 2.28656	Reactive groups: 0

Topological Properties
Globularity: 0.119332	Sterimol/B1: 2.54418	Sterimol/B2: 4.17912	Sterimol/B3: 4.63418
Sterimol/B4: 7.36262	Sterimol/L: 15.18

Surface and Volume Properties
Accessible surface: 529.776	Positive charged surface: 297.133	Negative charged surface: 232.643	Volume: 280.75
Hydrophobic surface: 319.185	Hydrophilic surface: 210.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02863867
PUBCHEM-ZINC02042975