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MMsINC code: MMs02354203

Type: Neutral
Formula: C₁₈H₁₄NO₄+

SMILES:

Oc1cc2c3c([n+](cc2cc1O)C)c1cc(O)c(O)cc1cc3

InChI:

InChI=1/C18H13NO4/c1-19-8-10-5-15(21)16(22)6-12(10)11-3-2-9-4-14(20)17(23)7-13(9)18(11)19/h2-8H,1H3,(H3,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.202 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.151	SlogP: 3.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0321072	Sterimol/B1: 2.08271	Sterimol/B2: 2.20233	Sterimol/B3: 3.98518
Sterimol/B4: 7.50827	Sterimol/L: 15.3423

Surface and Volume Properties
Accessible surface: 507.527	Positive charged surface: 325.167	Negative charged surface: 160.631	Volume: 275.75
Hydrophobic surface: 273.091	Hydrophilic surface: 234.436

Pharmacophoric Properties
Hydrogen bond donors: 4	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.