MMsINC Database Search


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MMsINC code: MMs02331524

Type: Ionized
Formula: C₁₈H₂₄NO₃+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C[NH+](CCO)C

InChI:

InChI=1/C18H23NO3/c1-19(10-11-20)13-16-8-9-17(18(12-16)21-2)22-14-15-6-4-3-5-7-15/h3-9,12,20H,10-11,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9296 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -2.89806	SlogP: 1.814	Reactive groups: 0

Topological Properties
Globularity: 0.0507497	Sterimol/B1: 2.37984	Sterimol/B2: 4.85857	Sterimol/B3: 5.00921
Sterimol/B4: 5.66342	Sterimol/L: 17.9237

Surface and Volume Properties
Accessible surface: 602.391	Positive charged surface: 461.916	Negative charged surface: 140.474	Volume: 317.125
Hydrophobic surface: 520.043	Hydrophilic surface: 82.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02331523
NCID-ZINC01702152