MMsINC Database Search


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MMsINC code: MMs00739108

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C([O-])c1ccc(N(C(=O)C)CCCC)cc1

InChI:

InChI=1/C13H17NO3/c1-3-4-9-14(10(2)15)12-7-5-11(6-8-12)13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5399 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.76239	SlogP: 1.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0870332	Sterimol/B1: 2.18402	Sterimol/B2: 2.35638	Sterimol/B3: 4.10794
Sterimol/B4: 7.81545	Sterimol/L: 13.5873

Surface and Volume Properties
Accessible surface: 468.078	Positive charged surface: 263.959	Negative charged surface: 204.119	Volume: 236.625
Hydrophobic surface: 320.234	Hydrophilic surface: 147.844

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:

MMs00739107
CHEMBRIDGE-ZINC02901381