MMsINC Database Search


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MMsINC code: MMs00010390

Type: Ionized
Formula: C₁₀H₁₀NO₂-

SMILES:

O=C([O-])C1(N)CCc2c1cccc2

InChI:

InChI=1/C10H11NO2/c11-10(9(12)13)6-5-7-3-1-2-4-8(7)10/h1-4H,5-6,11H2,(H,12,13)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.034 kcal/mol

Physical Properties
Molecular Weight: 176.195 g/mol	logS: -1.69173	SlogP: -0.15183	Reactive groups: 0

Topological Properties
Globularity: 0.198253	Sterimol/B1: 3.55286	Sterimol/B2: 3.7804	Sterimol/B3: 4.01706
Sterimol/B4: 4.47873	Sterimol/L: 9.63822

Surface and Volume Properties
Accessible surface: 351.062	Positive charged surface: 190.756	Negative charged surface: 160.306	Volume: 167.625
Hydrophobic surface: 233.551	Hydrophilic surface: 117.511

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

search links for this molecule:

Parent related molecule:

MMs00010389
ACROSORGANICS-ZINC01665170