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MMsINC code: MMs02550033

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(NC(C(O)=O)c2ccccc2)ccc1

InChI:

InChI=1/C14H12ClNO2/c15-11-7-4-8-12(9-11)16-13(14(17)18)10-5-2-1-3-6-10/h1-9,13,16H,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0326 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.67937	SlogP: 3.6733	Reactive groups: 0

Topological Properties
Globularity: 0.112206	Sterimol/B1: 2.82345	Sterimol/B2: 3.26882	Sterimol/B3: 4.72748
Sterimol/B4: 5.23117	Sterimol/L: 13.9748

Surface and Volume Properties
Accessible surface: 478.992	Positive charged surface: 219.859	Negative charged surface: 259.133	Volume: 239.25
Hydrophobic surface: 391.577	Hydrophilic surface: 87.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02550034
OAKWOOD-ZINC04253348