MMsINC Database Search


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MMsINC code: MMs02737910

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

OC(C[NH+](Cc1cc(ccc1)C)CC(O)C)C

InChI:

InChI=1/C14H23NO2/c1-11-5-4-6-14(7-11)10-15(8-12(2)16)9-13(3)17/h4-7,12-13,16-17H,8-10H2,1-3H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3153 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.9552	SlogP: 0.40792	Reactive groups: 0

Topological Properties
Globularity: 0.268033	Sterimol/B1: 2.20195	Sterimol/B2: 2.69478	Sterimol/B3: 6.01227
Sterimol/B4: 7.30641	Sterimol/L: 12.9902

Surface and Volume Properties
Accessible surface: 505.021	Positive charged surface: 374.868	Negative charged surface: 130.153	Volume: 262.75
Hydrophobic surface: 393.253	Hydrophilic surface: 111.768

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

MMs02737909
PUBCHEM-ZINC00759124