MMsINC Database Search


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MMsINC code: MMs03030572

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C14H23NO2/c1-3-15(4-2)10-14(16)12-17-11-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5829 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.82646	SlogP: 0.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0755614	Sterimol/B1: 2.34854	Sterimol/B2: 2.47486	Sterimol/B3: 5.22849
Sterimol/B4: 5.37536	Sterimol/L: 15.7349

Surface and Volume Properties
Accessible surface: 521.653	Positive charged surface: 382.936	Negative charged surface: 138.718	Volume: 266.25
Hydrophobic surface: 430.161	Hydrophilic surface: 91.492

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:

MMs03030571
PUBCHEM-ZINC03638927