MMsINC Database Search


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MMsINC code: MMs00867191

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1CCC(CC1)CC

InChI:

InChI=1/C16H21NO3/c1-2-11-3-5-12(6-4-11)15(18)17-14-9-7-13(8-10-14)16(19)20/h7-12H,2-6H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1404 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -4.70178	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.0384823	Sterimol/B1: 2.50767	Sterimol/B2: 2.53875	Sterimol/B3: 4.03964
Sterimol/B4: 5.05584	Sterimol/L: 17.9912

Surface and Volume Properties
Accessible surface: 527.156	Positive charged surface: 330.836	Negative charged surface: 196.32	Volume: 275.375
Hydrophobic surface: 385.047	Hydrophilic surface: 142.109

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:

MMs00867190
CHEMDIV-ZINC01514700