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MMsINC code: MMs02859623

Type: Ionized
Formula: C₁₆H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cccc2C(C(=O)[O-])C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)12-3-2-4-13-14(12)21-15(18-13)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,19,20)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2435 kcal/mol

Physical Properties
Molecular Weight: 300.721 g/mol	logS: -5.92793	SlogP: 3.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0482954	Sterimol/B1: 2.33936	Sterimol/B2: 2.54809	Sterimol/B3: 5.42248
Sterimol/B4: 7.21394	Sterimol/L: 15.4235

Surface and Volume Properties
Accessible surface: 524.226	Positive charged surface: 239.249	Negative charged surface: 284.976	Volume: 265.5
Hydrophobic surface: 391.291	Hydrophilic surface: 132.935

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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Parent related molecule:

MMs02859622
PUBCHEM-ZINC02032865