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MMsINC code: MMs01227485

Type: Neutral
Formula: C₁₅H₁₄NO₃-

SMILES:

O=C(Nc1c2c(ccc1)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C15H15NO3/c17-14(9-4-10-15(18)19)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0032 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.68675	SlogP: 1.6985	Reactive groups: 0

Topological Properties
Globularity: 0.00956709	Sterimol/B1: 2.36859	Sterimol/B2: 2.37377	Sterimol/B3: 3.1759
Sterimol/B4: 6.97243	Sterimol/L: 16.3314

Surface and Volume Properties
Accessible surface: 491.084	Positive charged surface: 260.942	Negative charged surface: 219.474	Volume: 249.5
Hydrophobic surface: 357.138	Hydrophilic surface: 133.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

MMs01227486
ENAMINE-ZINC00242892