MMsINC Database Search


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MMsINC code: MMs03911885

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])CNc1ccccc1CC

InChI:

InChI=1/C10H13NO2/c1-2-8-5-3-4-6-9(8)11-7-10(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)=53.0096 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.11332	SlogP: 0.41077	Reactive groups: 0

Topological Properties
Globularity: 0.0786689	Sterimol/B1: 2.16254	Sterimol/B2: 2.55246	Sterimol/B3: 3.46016
Sterimol/B4: 7.53899	Sterimol/L: 11.7999

Surface and Volume Properties
Accessible surface: 382.568	Positive charged surface: 223.14	Negative charged surface: 159.428	Volume: 179
Hydrophobic surface: 270.95	Hydrophilic surface: 111.618

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:

MMs03911884
SIAL-ZINC00389312