MMsINC Database Search


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MMsINC code: MMs03537396

Type: Ionized
Formula: C₁₂H₁₄NO₂-

SMILES:

O=C([O-])c1cc(cnc1)C1CCCCC1

InChI:

InChI=1/C12H15NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6401 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -2.99112	SlogP: 1.4928	Reactive groups: 0

Topological Properties
Globularity: 0.138647	Sterimol/B1: 3.53374	Sterimol/B2: 3.64418	Sterimol/B3: 3.64733
Sterimol/B4: 4.61451	Sterimol/L: 13.3894

Surface and Volume Properties
Accessible surface: 407.584	Positive charged surface: 272.294	Negative charged surface: 135.29	Volume: 204.125
Hydrophobic surface: 299.557	Hydrophilic surface: 108.027

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

MMs03537395
PUBCHEM-ZINC06091393