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MMsINC code: MMs02343732

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(C(C#N)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H14ClNO3/c19-14-8-6-13(7-9-14)17(21)10-15(16(11-20)18(22)23)12-4-2-1-3-5-12/h1-9,15-16H,10H2,(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7643 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -4.13962	SlogP: 3.92098	Reactive groups: 0

Topological Properties
Globularity: 0.105617	Sterimol/B1: 2.20951	Sterimol/B2: 3.40178	Sterimol/B3: 5.31537
Sterimol/B4: 6.79772	Sterimol/L: 15.7655

Surface and Volume Properties
Accessible surface: 547.571	Positive charged surface: 246.962	Negative charged surface: 300.609	Volume: 296.125
Hydrophobic surface: 395.248	Hydrophilic surface: 152.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02343733
NCID-ZINC01718353