MMsINC Database Search


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MMsINC code: MMs02708334

Type: Ionized
Formula: C₁₉H₂₄NO₃-

SMILES:

O=C(N1CCC(CC1)c1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C19H25NO3/c21-18(16-8-4-5-9-17(16)19(22)23)20-12-10-15(11-13-20)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/p-1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6927 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.2655	SlogP: 1.9489	Reactive groups: 0

Topological Properties
Globularity: 0.0736169	Sterimol/B1: 3.15203	Sterimol/B2: 4.3515	Sterimol/B3: 4.59948
Sterimol/B4: 4.7008	Sterimol/L: 16.7073

Surface and Volume Properties
Accessible surface: 560.79	Positive charged surface: 377.307	Negative charged surface: 183.483	Volume: 317
Hydrophobic surface: 471.974	Hydrophilic surface: 88.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02708333
PUBCHEM-ZINC00575984