MMsINC Database Search


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MMsINC code: MMs00854527

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(Nc1ccc(cc1C)C)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C17H23NO3/c1-12-5-6-14(13(2)9-12)18-15(19)10-17(11-16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6957 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.4021	SlogP: 2.33244	Reactive groups: 0

Topological Properties
Globularity: 0.0611441	Sterimol/B1: 2.89431	Sterimol/B2: 3.33715	Sterimol/B3: 3.80286
Sterimol/B4: 6.00602	Sterimol/L: 15.7894

Surface and Volume Properties
Accessible surface: 519.823	Positive charged surface: 330.101	Negative charged surface: 189.721	Volume: 293.125
Hydrophobic surface: 437.514	Hydrophilic surface: 82.309

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

search links for this molecule:

Parent related molecule:

MMs00854526
CHEMDIV-ZINC00525529