MMsINC Database Search


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MMsINC code: MMs02269538

Type: Neutral
Formula: C₁₉H₁₆NO₄+

SMILES:

O1c2c(OC1)cc-1c(CC[n+]3c-1cc1c(c3)c(O)c(OC)cc1)c2

InChI:

InChI=1/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.736 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.09682	SlogP: 3.05967	Reactive groups: 0

Topological Properties
Globularity: 0.0156687	Sterimol/B1: 2.93184	Sterimol/B2: 3.0193	Sterimol/B3: 3.29243
Sterimol/B4: 6.03349	Sterimol/L: 17.359

Surface and Volume Properties
Accessible surface: 543.849	Positive charged surface: 388.115	Negative charged surface: 139.41	Volume: 293.5
Hydrophobic surface: 409.196	Hydrophilic surface: 134.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.