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MMsINC code: MMs02863867

Type: Ionized
Formula: C₁₇H₁₅N₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.9942 kcal/mol

Physical Properties
Molecular Weight: 295.318 g/mol	logS: -2.99751	SlogP: 0.95186	Reactive groups: 0

Topological Properties
Globularity: 0.126619	Sterimol/B1: 2.44939	Sterimol/B2: 4.14742	Sterimol/B3: 5.43045
Sterimol/B4: 6.80837	Sterimol/L: 13.0937

Surface and Volume Properties
Accessible surface: 514.241	Positive charged surface: 272.378	Negative charged surface: 241.864	Volume: 282.25
Hydrophobic surface: 314.299	Hydrophilic surface: 199.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02863866
PUBCHEM-ZINC02042975