MMsINC Database Search


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MMsINC code: MMs00758040

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C1Nc2cc(ccc2C=C1CCC(=O)[O-])C

InChI:

InChI=1/C13H13NO3/c1-8-2-3-9-7-10(4-5-12(15)16)13(17)14-11(9)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6903 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.71883	SlogP: 0.86062	Reactive groups: 0

Topological Properties
Globularity: 0.0383829	Sterimol/B1: 3.10443	Sterimol/B2: 3.16604	Sterimol/B3: 3.96944
Sterimol/B4: 4.44476	Sterimol/L: 14.7516

Surface and Volume Properties
Accessible surface: 446.272	Positive charged surface: 245.124	Negative charged surface: 201.148	Volume: 217.625
Hydrophobic surface: 287.825	Hydrophilic surface: 158.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00758039
CHEMBRIDGE-ZINC03985150