MMsINC Database Search


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MMsINC code: MMs02275015

Type: Neutral
Formula: C₁₈H₁₈NO₃+

SMILES:

O(C)c1ccc(cc1)Cc1[n+](ccc2c1cc(O)c(O)c2)C

InChI:

InChI=1/C18H17NO3/c1-19-8-7-13-10-17(20)18(21)11-15(13)16(19)9-12-3-5-14(22-2)6-4-12/h3-8,10-11,21H,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.021 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.15657	SlogP: 3.03407	Reactive groups: 0

Topological Properties
Globularity: 0.122483	Sterimol/B1: 2.5349	Sterimol/B2: 3.14828	Sterimol/B3: 4.10492
Sterimol/B4: 7.98902	Sterimol/L: 15.0219

Surface and Volume Properties
Accessible surface: 522.785	Positive charged surface: 371.637	Negative charged surface: 140.987	Volume: 286.125
Hydrophobic surface: 374.55	Hydrophilic surface: 148.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.