MMsINC Database Search


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MMsINC code: MMs02328596

Type: Ionized
Formula: C₁₄H₂₀NO₃+

SMILES:

O1CC[NH+](CC1)C(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C14H19NO3/c1-17-14(16)13(15-7-9-18-10-8-15)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1235 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -1.99306	SlogP: -0.31423	Reactive groups: 0

Topological Properties
Globularity: 0.242295	Sterimol/B1: 2.52946	Sterimol/B2: 3.62731	Sterimol/B3: 3.81921
Sterimol/B4: 7.76487	Sterimol/L: 13.006

Surface and Volume Properties
Accessible surface: 485.253	Positive charged surface: 369.5	Negative charged surface: 115.754	Volume: 258.125
Hydrophobic surface: 433.28	Hydrophilic surface: 51.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02328595
NCID-ZINC01698264