MMsINC Database Search


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MMsINC code: MMs00618647

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8838 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.76386	SlogP: 1.51977	Reactive groups: 0

Topological Properties
Globularity: 0.0881805	Sterimol/B1: 2.77532	Sterimol/B2: 3.81799	Sterimol/B3: 4.66665
Sterimol/B4: 5.19628	Sterimol/L: 14.7362

Surface and Volume Properties
Accessible surface: 505.1	Positive charged surface: 311.217	Negative charged surface: 193.883	Volume: 267.75
Hydrophobic surface: 367.156	Hydrophilic surface: 137.944

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:

MMs00618646
CHEMBRIDGE-ZINC00450550