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MMsINC code: MMs02859467

Type: Ionized
Formula: C₁₆H₁₀Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1-c1oc2cc(ccc2n1)C(C(=O)[O-])C

InChI:

InChI=1/C16H11Cl2NO3/c1-8(16(20)21)9-2-5-13-14(6-9)22-15(19-13)11-4-3-10(17)7-12(11)18/h2-8H,1H3,(H,20,21)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2518 kcal/mol

Physical Properties
Molecular Weight: 335.166 g/mol	logS: -6.66222	SlogP: 3.655	Reactive groups: 0

Topological Properties
Globularity: 0.0438394	Sterimol/B1: 2.17416	Sterimol/B2: 3.80777	Sterimol/B3: 5.13982
Sterimol/B4: 5.32202	Sterimol/L: 17.0997

Surface and Volume Properties
Accessible surface: 545.47	Positive charged surface: 224.396	Negative charged surface: 321.074	Volume: 282.5
Hydrophobic surface: 413.21	Hydrophilic surface: 132.26

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:

MMs02859466
PUBCHEM-ZINC02032547