MMsINC Database Search


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MMsINC code: MMs01328417

Type: Ionized
Formula: C₁₇H₂₂NO₄+

SMILES:

o1cccc1C[NH2+]CCCCOc1ccccc1C(OC)=O

InChI:

InChI=1/C17H21NO4/c1-20-17(19)15-8-2-3-9-16(15)22-11-5-4-10-18-13-14-7-6-12-21-14/h2-3,6-9,12,18H,4-5,10-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3793 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -3.48255	SlogP: 2.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0211487	Sterimol/B1: 1.969	Sterimol/B2: 2.97192	Sterimol/B3: 3.04025
Sterimol/B4: 8.76116	Sterimol/L: 19.1041

Surface and Volume Properties
Accessible surface: 616.035	Positive charged surface: 430.675	Negative charged surface: 185.36	Volume: 310.625
Hydrophobic surface: 538.495	Hydrophilic surface: 77.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01328416
ENAMINE-ZINC03247059