MMsINC Database Search


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MMsINC code: MMs02235903

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1)c(ccc2)C

InChI:

InChI=1/C11H11NO2/c1-7-3-2-4-9-8(5-10(13)14)6-12-11(7)9/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)=32.6879 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.12657	SlogP: 0.76869	Reactive groups: 0

Topological Properties
Globularity: 0.0577418	Sterimol/B1: 2.96579	Sterimol/B2: 3.27359	Sterimol/B3: 3.50702
Sterimol/B4: 5.61376	Sterimol/L: 11.2735

Surface and Volume Properties
Accessible surface: 381.81	Positive charged surface: 195.864	Negative charged surface: 181.894	Volume: 182.25
Hydrophobic surface: 257.35	Hydrophilic surface: 124.46

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:

MMs02235902
NCID-ZINC01577685