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MMsINC code: MMs01536071

Type: Neutral
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(N1CC(CCC1)C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H17NO3/c19-16(18-10-4-7-13(11-18)17(20)21)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7218 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.86805	SlogP: 1.4419	Reactive groups: 0

Topological Properties
Globularity: 0.131886	Sterimol/B1: 2.5565	Sterimol/B2: 3.90382	Sterimol/B3: 4.37561
Sterimol/B4: 7.28245	Sterimol/L: 13.7435

Surface and Volume Properties
Accessible surface: 492.986	Positive charged surface: 274.663	Negative charged surface: 211.376	Volume: 271.25
Hydrophobic surface: 379.576	Hydrophilic surface: 113.41

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

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

MMs01536072
ENAMINE-ZINC04218991