MMsINC Database Search


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MMsINC code: MMs02633627

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(NCCC=1CCCCC=1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8588 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -3.72821	SlogP: 1.6704	Reactive groups: 0

Topological Properties
Globularity: 0.0418575	Sterimol/B1: 2.43966	Sterimol/B2: 2.6295	Sterimol/B3: 3.77383
Sterimol/B4: 6.36389	Sterimol/L: 16.627

Surface and Volume Properties
Accessible surface: 522.503	Positive charged surface: 328.871	Negative charged surface: 193.633	Volume: 268.875
Hydrophobic surface: 408.816	Hydrophilic surface: 113.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02633626
PUBCHEM-ZINC00116299