MMsINC Database Search


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MMsINC code: MMs02235905

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4803 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.44002	SlogP: 0.76869	Reactive groups: 0

Topological Properties
Globularity: 0.0606481	Sterimol/B1: 2.76869	Sterimol/B2: 3.24675	Sterimol/B3: 3.45361
Sterimol/B4: 6.03899	Sterimol/L: 10.9179

Surface and Volume Properties
Accessible surface: 387.211	Positive charged surface: 204.887	Negative charged surface: 177.7	Volume: 183.125
Hydrophobic surface: 255.117	Hydrophilic surface: 132.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02235904
NCID-ZINC01577686