MMsINC Database Search


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MMsINC code: MMs01871997

Type: Ionized
Formula: C₁₄H₁₉N₂O₃+

SMILES:

O(C)c1cc2[nH]c(C(OC)=O)c(c2cc1)C[NH+](C)C

InChI:

InChI=1/C14H18N2O3/c1-16(2)8-11-10-6-5-9(18-3)7-12(10)15-13(11)14(17)19-4/h5-7,15H,8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9355 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.10687	SlogP: 0.874	Reactive groups: 0

Topological Properties
Globularity: 0.0578433	Sterimol/B1: 2.46028	Sterimol/B2: 2.76034	Sterimol/B3: 4.03488
Sterimol/B4: 8.71879	Sterimol/L: 14.3402

Surface and Volume Properties
Accessible surface: 508.213	Positive charged surface: 419.487	Negative charged surface: 85.133	Volume: 262.5
Hydrophobic surface: 407.481	Hydrophilic surface: 100.732

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

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:

MMs01871996
IBS-ZINC03882877