MMsINC Database Search


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MMsINC code: MMs03099311

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])CN1CCCc2c1cccc2

InChI:

InChI=1/C11H13NO2/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)12/h1-2,4,6H,3,5,7-8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1891 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -1.95422	SlogP: 0.18907	Reactive groups: 0

Topological Properties
Globularity: 0.0765227	Sterimol/B1: 3.06223	Sterimol/B2: 3.07432	Sterimol/B3: 3.57739
Sterimol/B4: 5.5	Sterimol/L: 11.6904

Surface and Volume Properties
Accessible surface: 382.889	Positive charged surface: 227.944	Negative charged surface: 154.945	Volume: 185.375
Hydrophobic surface: 294.902	Hydrophilic surface: 87.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03099310
PUBCHEM-ZINC04203020