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MMsINC code: MMs02865405

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(N)Cc1[nH]c2c(cc(cc2CC(=O)[O-])CCC)c1

InChI:

InChI=1/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0623 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.93697	SlogP: 0.44051	Reactive groups: 0

Topological Properties
Globularity: 0.0501329	Sterimol/B1: 2.96329	Sterimol/B2: 3.07716	Sterimol/B3: 4.22577
Sterimol/B4: 5.9082	Sterimol/L: 14.9576

Surface and Volume Properties
Accessible surface: 503.707	Positive charged surface: 308.284	Negative charged surface: 190.135	Volume: 265.25
Hydrophobic surface: 320.455	Hydrophilic surface: 183.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02865404
PUBCHEM-ZINC02047480