MMsINC Database Search


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MMsINC code: MMs02599273

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])c1ccccc1NCCC

InChI:

InChI=1/C10H13NO2/c1-2-7-11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2368 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -1.94017	SlogP: 0.872	Reactive groups: 0

Topological Properties
Globularity: 0.0233308	Sterimol/B1: 2.37237	Sterimol/B2: 2.37292	Sterimol/B3: 4.07387
Sterimol/B4: 5.31086	Sterimol/L: 12.5846

Surface and Volume Properties
Accessible surface: 391.068	Positive charged surface: 231.51	Negative charged surface: 159.558	Volume: 179.5
Hydrophobic surface: 281.89	Hydrophilic surface: 109.178

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

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Parent related molecule:

MMs02599272
OTAVA-ZINC05520619