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MMsINC code: MMs03952512

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)\C=C(\C)/c2ccccc2)c(cc1)C(O)=O

InChI:

InChI=1/C17H14ClNO3/c1-11(12-5-3-2-4-6-12)9-16(20)19-15-10-13(18)7-8-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6886 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.89478	SlogP: 4.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0696049	Sterimol/B1: 2.15105	Sterimol/B2: 4.23372	Sterimol/B3: 5.52953
Sterimol/B4: 6.76942	Sterimol/L: 16.3008

Surface and Volume Properties
Accessible surface: 549.329	Positive charged surface: 282.897	Negative charged surface: 266.432	Volume: 287.875
Hydrophobic surface: 438.524	Hydrophilic surface: 110.805

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03952513
VITASM-ZINC04548917