MMsINC Database Search


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MMsINC code: MMs00594002

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccc(-n2c3c(cc(OC)cc3)c(C(O)=O)c2C)cc1

InChI:

InChI=1/C17H14ClNO3/c1-10-16(17(20)21)14-9-13(22-2)7-8-15(14)19(10)12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1871 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.46011	SlogP: 4.29912	Reactive groups: 0

Topological Properties
Globularity: 0.0746069	Sterimol/B1: 3.08688	Sterimol/B2: 3.69606	Sterimol/B3: 4.00635
Sterimol/B4: 7.66787	Sterimol/L: 15.3189

Surface and Volume Properties
Accessible surface: 537.386	Positive charged surface: 278.849	Negative charged surface: 253.002	Volume: 285.875
Hydrophobic surface: 433.627	Hydrophilic surface: 103.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00594003
CHEMBRIDGE-ZINC00186172