MMsINC Database Search


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MMsINC code: MMs02754241

Type: Ionized
Formula: C₁₇H₁₈NO₃-

SMILES:

O=C(N1CCCc2c1cccc2)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C17H19NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1-4,6,10,13-14H,5,7-9,11H2,(H,20,21)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.535 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -2.05437	SlogP: 1.29807	Reactive groups: 0

Topological Properties
Globularity: 0.125815	Sterimol/B1: 3.14301	Sterimol/B2: 3.17807	Sterimol/B3: 4.92362
Sterimol/B4: 6.90007	Sterimol/L: 13.1008

Surface and Volume Properties
Accessible surface: 495.147	Positive charged surface: 307.88	Negative charged surface: 187.267	Volume: 278.25
Hydrophobic surface: 382.977	Hydrophilic surface: 112.17

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

search links for this molecule:

Parent related molecule:

MMs02754240
PUBCHEM-ZINC01002607