MMsINC Database Search


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MMsINC code: MMs03761852

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])CC(C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H17NO2/c1-12(11-16(20)21)17-14-9-5-6-10-15(14)19-18(17)13-7-3-2-4-8-13/h2-10,12,19H,11H2,1H3,(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8567 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.75842	SlogP: 3.0784	Reactive groups: 0

Topological Properties
Globularity: 0.155971	Sterimol/B1: 2.34561	Sterimol/B2: 3.93522	Sterimol/B3: 5.50164
Sterimol/B4: 7.58776	Sterimol/L: 13.9721

Surface and Volume Properties
Accessible surface: 512.398	Positive charged surface: 269.573	Negative charged surface: 239.984	Volume: 279.5
Hydrophobic surface: 385.532	Hydrophilic surface: 126.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03761851
PUBCHEM-ZINC06487032