MMsINC Database Search


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MMsINC code: MMs00694945

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])c1ccc(NCCCC)cc1

InChI:

InChI=1/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3319 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.45539	SlogP: 1.2621	Reactive groups: 0

Topological Properties
Globularity: 0.0172523	Sterimol/B1: 2.3729	Sterimol/B2: 2.37538	Sterimol/B3: 3.77338
Sterimol/B4: 3.8763	Sterimol/L: 15.4334

Surface and Volume Properties
Accessible surface: 430.396	Positive charged surface: 259.594	Negative charged surface: 170.801	Volume: 199.875
Hydrophobic surface: 297.588	Hydrophilic surface: 132.808

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:

MMs00694944
CHEMBRIDGE-ZINC01676685