MMsINC Database Search


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MMsINC code: MMs00867393

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(CCCC)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C14H19NO3/c1-2-3-9-12(14(17)18)15-13(16)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1905 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.40819	SlogP: 0.65397	Reactive groups: 0

Topological Properties
Globularity: 0.0529541	Sterimol/B1: 2.07272	Sterimol/B2: 2.80097	Sterimol/B3: 3.55077
Sterimol/B4: 8.01444	Sterimol/L: 14.9062

Surface and Volume Properties
Accessible surface: 513.962	Positive charged surface: 310.033	Negative charged surface: 203.929	Volume: 253.125
Hydrophobic surface: 379.466	Hydrophilic surface: 134.496

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

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:

MMs00867392
CHEMDIV-ZINC01600606