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MMsINC code: MMs00495394

Type: Ionized
Formula: C₁₄H₁₈NO₂+

SMILES:

Oc1ccccc1CC1[NH+]2CCC(CC2)C1=O

InChI:

InChI=1/C14H17NO2/c16-13-4-2-1-3-11(13)9-12-14(17)10-5-7-15(12)8-6-10/h1-4,10,12,16H,5-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3915 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -1.72051	SlogP: 0.18087	Reactive groups: 0

Topological Properties
Globularity: 0.141753	Sterimol/B1: 3.4997	Sterimol/B2: 3.61218	Sterimol/B3: 3.9237
Sterimol/B4: 4.86763	Sterimol/L: 12.4977

Surface and Volume Properties
Accessible surface: 437.32	Positive charged surface: 310.824	Negative charged surface: 126.496	Volume: 233.625
Hydrophobic surface: 356.607	Hydrophilic surface: 80.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00495393
CHEMBLOCK-ZINC00086163