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MMsINC code: MMs03077548

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1[nH]c(C)c(CCC(=O)[O-])c1C

InChI:

InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2999 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.23592	SlogP: 1.80671	Reactive groups: 0

Topological Properties
Globularity: 0.147066	Sterimol/B1: 2.34581	Sterimol/B2: 3.31291	Sterimol/B3: 6.21018
Sterimol/B4: 6.2713	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 550.852	Positive charged surface: 316.071	Negative charged surface: 234.781	Volume: 299.625
Hydrophobic surface: 352.979	Hydrophilic surface: 197.873

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:

MMs03077547
PUBCHEM-ZINC03834195