MMsINC Database Search


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MMsINC code: MMs00847483

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(NC1CCCCC1C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H19NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9149 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.43377	SlogP: 1.3586	Reactive groups: 0

Topological Properties
Globularity: 0.150082	Sterimol/B1: 2.27599	Sterimol/B2: 3.76365	Sterimol/B3: 5.17517
Sterimol/B4: 6.50636	Sterimol/L: 14.5298

Surface and Volume Properties
Accessible surface: 482.787	Positive charged surface: 297.088	Negative charged surface: 185.699	Volume: 254.875
Hydrophobic surface: 374.007	Hydrophilic surface: 108.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00847482
CHEMDIV-ZINC00261261